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Journal articles on the topic 'Solid-state electronics structures'

Author: Grafiati

Published: 28 May 2022

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1

Ahmed, Hind, and Ahmed Hashim. "Tuning the Optical, Electronic and Thermal Characteristics of Si3N4/PVA/PEO Solid State Structures for Electronics Devices." Physics and Chemistry of Solid State 23, no. 1 (February 13, 2022): 67–71. http://dx.doi.org/10.15330/pcss.23.1.67-71.

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The present paper deals with design of Si3N4 doped PVA/PEO new structures to use in different optic, electronic, photonic and electric approaches with distinguished characteristics included few cost, high corrosion resistance, lightweight and good optical, thermal and electronic properties. The Si3N4/PVA/PEO structures were optimized and effectively simulated with a B3LYP / LanL2DZ primer. The structure stability, optical, thermal and electronic properties of Si3N4/PVA/PEO were studied. The obtained results indicated to the PVA/PEO/Si3N4 structures may be used for various optoelectronics devices with low cost and high flexibly.

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2

Blundell, Toby J., Fiona R. Hastings, Benjamin M. Gridley, Graeme J. Moxey, William Lewis, Alexander J. Blake, and Deborah L. Kays. "Ligand influences on homoleptic Group 12 m-terphenyl complexes." Dalton Trans. 43, no. 38 (2014): 14257–64. http://dx.doi.org/10.1039/c4dt00647j.

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The analysis of three series of two-coordinate Group 12 bis-terphenyl complexes highlights how subtle changes to ligand properties, particularly sterics, and, to a smaller extent, electronics have a large effect on the solid state structures adopted.

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Дружинин, А. А., И. П. Островский, Ю. Н. Ховерко, and Р. Н. Корецкий. "Elements of solid state electronics based on soi-structures and si whiskers for cryogenic temperatures." Технология и конструирование в электронной аппаратуре, no. 5-6 (December 2014): 46–50. http://dx.doi.org/10.15222/tkea2014.2.46.

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4

Averkov, Y., Y. Prokopenko, and V. Yakovenko. "Eigenwave spectra of a solid-state plasma cylinder in a strong longitudinal magnetic field." RADIOFIZIKA I ELEKTRONIKA 26, no. 2 (2021): 37–45. http://dx.doi.org/10.15407/rej2021.02.037.

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Subject and Purpose. Eigenwave studies of various bounded structures make a prolific line of investigation in both modern radiophysics and solid-state and functional electronics. Conducting solids demonstrating plasma (semiconductor) properties attract particular attention. Owing to the high conductivity of semiconductors (as it is inversely proportional to the charge carrier effective mass that is smaller than the free electron mass), interest exists in propagation features of slow elliptical-polarization electromagnetic waves – helicons – in magnetized semiconductor waveguides. The present work aims to determine eigenwave spectra of a solid-state plasma cylinder in a strong constant concentric magnetic field. Methods and Methodology. The eigenwave theoretical study of a magnetoplasma cylinder in the free space is conducted in terms of Maxwell's equations. The motion equation of conduction electrons of a solid-state plasma is adopted with quasi-stationarity electromagnetic field conditions satisfied. The collision frequency of majority charge carriers is assumed substantially less than their cyclotron frequency. Results. The dispersion equation of a cylindrical solid-state plasma (semiconductor) waveguide has been obtained. It has been shown that a collisionless magnetoplasma waveguide supports propagation of bulk and surface helicons. The propagation is accompanied by the surface current flowing lengthways cylinder components. Charged particle collisions destroy the surface current and initiate additional (to helicons) H-type hybrid waves such that their phase velocities coincide with phase velocities of the helicons. It has been found that the nonreciprocity effect holds for the waveguide eigenwaves having identical field distribution structures but different azimuthal propagation directions, and it also does as soon as the external magnetic field changes its sense. Conclusion. The research results have deepened our understanding of physical properties of bounded structures with plasma-like filling media. More systematization has been added to the knowledge of eigenwave behavior of these structures in a quasi-stationarity electromagnetic field.

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Rood, Jeffrey A., Ashley M. Landis, Daniel R. Forster, Timothy Goldkamp, and Allen G. Oliver. "Solvent dependence of the solid-state structures of salicylaldiminate magnesium amide complexes." Acta Crystallographica Section C Structural Chemistry 72, no. 12 (November 23, 2016): 990–96. http://dx.doi.org/10.1107/s2053229616018593.

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There are challenges in using magnesium coordination complexes as reagents owing to their tendency to adopt varying aggregation states in solution and thus impacting the reactivity of the complexes. Many magnesium complexes are prone to ligand redistributionviaSchlenk equilibrium due to the ionic character within the metal–ligand interactions. The role of the supporting ligand is often crucial for providing stability to the heteroleptic complex. Strategies to minimize ligand redistribution in alkaline earth metal complexes could include using a supporting ligand with tunable sterics and electronics to influence the degree of association to the metal atom. Magnesium bis(hexamethyldisilazide) was reacted with salicylaldimines [1L=N-(2,6-diisopropylphenyl)salicylaldimine and2L= 3,5-di-tert-butyl-N-(2,6-diisopropylphenyl)salicylaldimine] in either nondonor (toluene) or donor solvents [tetrahydrofuran (THF) or pyridine]. The structures of the magnesium complexes were studied in the solid stateviaX-ray diffraction. In the nondonor solvent,i.e.toluene, the heteroleptic complex bis{μ-2-[(2,6-diisopropylphenyl)iminomethyl]phenolato}-κ3N,O:O;κ3O:N,O-bis[(hexamethyldisilazido-κN)magnesium(II)], [Mg2(C19H22NO)2(C6H18NSi2)2] or [1LMgN(SiMe3)2]2, (1), was favored, while in the donor solvent,i.e.pyridine (pyr), the formation of the homoleptic complex {2,4-di-tert-butyl-6-[(2,6-diisopropylphenyl)iminomethyl]phenolato-κ2N,O}bis(pyridine-κN)magnesium(II) toluene monosolvate, [Mg(C27H38NO)2(C5H5N)2]·C5H5N or [{2L2Mg2(pyr)2}·pyr], (2), predominated. Heteroleptic complex (1) was crystallized from toluene, while homoleptic complexes (2) and the previously reported [1L2Mg·THF] [Quinqueet al.(2011).Eur. J. Inorg. Chem.pp. 3321–3326] were crystallized from pyridine and THF, respectively. These studies support solvent-dependent ligand redistribution in solution.In-situ1H NMR experiments were carried out to further probe the solution behavior of these systems.

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6

Li, Yunguo, Cláudio M. Lousada, and Pavel A. Korzhavyi. "Electronic structures and optical properties of cuprous oxide and hydroxide." MRS Proceedings 1675 (2014): 185–90. http://dx.doi.org/10.1557/opl.2014.862.

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ABSTRACTThe broad range of applications of copper, including areas such as electronics, fuel cells, and spent nuclear fuel disposal, require accurate description of the physical and chemical properties of copper compounds. Within some of these applications, cuprous hydroxide is a compound whose relevance has been recently discovered. Its existence in the solid-state form was recently reported. Experimental determination of its physical-chemical properties is challenging due to its instability and poop crystallinity. Within the framework of density functional theory calculations (DFT), we investigated the nature of bonding, electronic spectra, and optical properties of the cuprous oxide and cuprous hydroxide. It is found that the hybrid functional PBE0 can accurately describe the electronic structure and optical properties of these two copper(I) compounds. The calculated properties of cuprous oxide are in good agreement with the experimental data and other theoretical results. The structure of cuprous hydroxide can be deduced from that of cuprous oxide by substituting half Cu+ in Cu2O lattice with protons. Compared to Cu2O, the presence of hydrogen in CuOH has little effect on the ionic nature of Cu–O bonding, but lowers the energy levels of the occupied states. Thus, CuOH is calculated to have a wider indirect band gap of 2.73 eV compared with the Cu2O band gap of 2.17 eV.

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Vasileva, Fedora, Vasiliy Popov, Irina Antonova, and Svetlana Smagulova. "Screen-Printed Structures from a Highly Conductive Mildly Oxidized Graphene Suspension for Flexible Electronics." Materials 15, no. 3 (February 8, 2022): 1256. http://dx.doi.org/10.3390/ma15031256.

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In this study, the screen-printed flexible humidity sensor and supercapacitor structures from a suspension of mildly oxidized graphene (MOG) was obtained. MOG suspension with a low atomic oxygen content (~20%) was synthesized by electrochemical exfoliation of natural graphite in an aqueous solution of ammonium sulfate. MOG films (average thickness 5 μm) with a surface resistance of 102–103 kΩ/sq were obtained by screen printing on a flexible substrate. The thermal reduction of MOG films at 200 °C reduced the surface resistance to 1.5 kΩ/sq. The laser reduction with a 474 nm and 200 mW solid-state laser reduced the surface resistance to ~0.065 kΩ/sq. Various structures were screen-printed on a flexible substrate for a variety of flexible electronics applications. The structures representing a flat supercapacitor had an average specific capacitance of ~6 μF/cm2. The tensile deformations occurring during bending reduced the capacitance by 40% at a bending radius of 2 mm. Humidity sensing structures with sensitivity of 9% were obtained.

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Seymour, Ian, Tarun Narayan, Niamh Creedon, Kathleen Kennedy, Aidan Murphy, Riona Sayers, Emer Kennedy, Ivan O’Connell, James F. Rohan, and Alan O’Riordan. "Advanced Solid State Nano-Electrochemical Sensors and System for Agri 4.0 Applications." Sensors 21, no. 9 (May 1, 2021): 3149. http://dx.doi.org/10.3390/s21093149.

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Global food production needs to increase in order to meet the demands of an ever growing global population. As resources are finite, the most feasible way to meet this demand is to minimize losses and improve efficiency. Regular monitoring of factors like animal health, soil and water quality for example, can ensure that the resources are being used to their maximum efficiency. Existing monitoring techniques however have limitations, such as portability, turnaround time and requirement for additional reagents. In this work, we explore the use of micro- and nano-scale electrode devices, for the development of an electrochemical sensing platform to digitalize a wide range of applications within the agri-food sector. With this platform, we demonstrate the direct electrochemical detection of pesticides, specifically clothianidin and imidacloprid, with detection limits of 0.22 ng/mL and 2.14 ng/mL respectively, and nitrates with a detection limit of 0.2 µM. In addition, interdigitated electrode structures also enable an in-situ pH control technique to mitigate pH as an interference and modify analyte response. This technique is applied to the analysis of monochloramine, a common water disinfectant. Concerning biosensing, the sensors are modified with bio-molecular probes for the detection of both bovine viral diarrhea virus species and antibodies, over a range of 1 ng/mL to 10 µg/mL. Finally, a portable analogue front end electronic reader is developed to allow portable sensing, with control and readout undertaken using a smart phone application. Finally, the sensor chip platform is integrated with these electronics to provide a fully functional end-to-end smart sensor system compatible with emerging Agri-Food digital decision support tools.

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9

Borysiewicz, Michał A. "ZnO as a Functional Material, a Review." Crystals 9, no. 10 (September 28, 2019): 505. http://dx.doi.org/10.3390/cryst9100505.

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Zinc oxide (ZnO) is a fascinating wide band gap semiconductor material with many properties that make it widely studied in the material science, physics, chemistry, biochemistry, and solid-state electronics communities. Its transparency, possibility of bandgap engineering, the possibility to dope it into high electron concentrations, or with many transition or rare earth metals, as well as the many structures it can form, all explain the intensive interest and broad applications. This review aims to showcase ZnO as a very versatile material lending itself both to bottom-up and top-down fabrication, with a focus on the many devices it enables, based on epitaxial structures, thin films, thick films, and nanostructures, but also with a significant number of unresolved issues, such as the challenge of efficient p-type doping. The aim of this article is to provide a wide-ranging cross-section of the current state of ZnO structures and technologies, with the main development directions underlined, serving as an introduction, a reference, and an inspiration for future research.

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Li, Yueqin, Zongbiao Xia, Qiang Gong, Xiaohui Liu, Yong Yang, Chen Chen, and Changhao Qian. "Green Synthesis of Free Standing Cellulose/Graphene Oxide/Polyaniline Aerogel Electrode for High-Performance Flexible All-Solid-State Supercapacitors." Nanomaterials 10, no. 8 (August 7, 2020): 1546. http://dx.doi.org/10.3390/nano10081546.

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The cellulose/graphene oxide (GO) networks as the scaffold of free-standing aerogel electrodes are developed by using lithium bromide aqueous solution, as the solvent, to ensure the complete dissolution of cotton linter pulp and well dispersion/reduction of GO nanosheets. Polyaniline (PANI) nanoclusters are then coated onto cellulose/GO networks via in-situ polymerization of aniline monomers. By optimized weight ratio of GO and PANI, the ternary cellulose/GO3.5/PANI aerogel film exhibits well-defined three-dimensional porous structures and high conductivity of 1.15 S/cm, which contributes to its high areal specific capacitance of 1218 mF/cm2 at the current density of 1.0 mA/cm2. Utilizing this cellulose/GO3.5/PANI aerogel film as electrodes in a symmetric configuration supercapacitor can result in an outstanding energy density as high as 258.2 µWh/cm2 at a power density of 1201.4 µW/cm2. Moreover, the device can maintain nearly constant capacitance under different bending deformations, suggesting its promising applications in flexible electronics.

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Pan, M., and P. A. Crozier. "Low-dose high-resolution EM of zeolite materials with slow A scan CCD camera." Proceedings, annual meeting, Electron Microscopy Society of America 50, no. 1 (August 1992): 302–3. http://dx.doi.org/10.1017/s0424820100121910.

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Zeolite materials are widely used as an important type of catalyst in oil industry. Their catalytic properties and performance are closely related to their unique structures. Use of high resolution electron microscopy (HREM) to characterize structures of zeolite materials has been limited mainly due to the great sensitivity of the framework structures to electron beam irradiation used in the observation. With the recent development in solid state electronics, a new type of image recording device, known as a charge-coupled-device (CCD), has been made possible. Among many of its superior properties, it has been found that the very low noise level present in a slow scan CCD camera offers the possibility of recording high resolution structure images of zeolite materials with very low electron beam dose. The digital storage of CCD images allows on-line image processing to be performed at the microscope, thus making the recording of low dose electron microscope images more efficient. Image processing was also found to be essential in extracting high resolution structure information contained in the noisy low dose HREM CCD images.

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12

Lisovskyi, Ivan, Mykyta Barykin, Sergii Solopan, and Anatolii Belous. "FEATURES OF PHASE TRANSFORMATIONS IN THE SYNTHESIS OF COMPLEX LITHIUM-CONDUCTING OXIDE MATERIALS." Ukrainian Chemistry Journal 87, no. 9 (October 25, 2021): 14–34. http://dx.doi.org/10.33609/2708-129x.87.09.2021.14-34.

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Lithium-ion batteries (LIB`s) are widely used in consumer electronics, mobile phones, personal computers, as well as in hybrid and electric vehicles. Liquid electrolytes, which mainly consist of aprotic organic solvents and lithium-conductive salts, are used for the transfer of lithium ions in LIB`s. However, the application of liquid electrolytes in LIB`s leads to a number of problems, the most significant of which are the risk of battery ignition during operation due to the presence of flammable organic solvents and loss of capacity due to the interaction of liquid electrolyte with electrode materials during cycling. An alternative that can ensure the safety and reliability of lithium batteries is the development of completely solid state batteries (SSB`s). SSB`s are not only inherently safer due to the absence of flammable organic components, but also have the potential to increase significantly the energy density. Instead of a porous separator based on polypropylene saturated with a liquid electrolyte, the SSB`s use a solid electrolyte that acts as an electrical insulator and an ionic conductor at the same time. The use of a compact solid electrolyte, which acts as a physical barrier that prevents the growth of lithium dendrites, also allows using lithium metal as the anode material. It is desirable to use oxide systems as the solid electrolytes for SSB`s, as they are resistant to moisture and atmospheric air. Among the lithium-conducting oxide materials, which exhibit relatively high lithium conductivity at a room temperature and can be used as a solid electrolyte in the completely solid-state batteries, lithium-air batteries and other electrochemical devices, the most promising materials are ones with NASICON, perovskite and garnet-type structures. The phase transformations that occur during the synthesis of complex lithium-conductive oxides, namely Li1.3Al0.3Ti1.7(PO4)3 with the NASICON-type structure, Li0.34La0.56TiO3 with the perovskite-type structure and Li6.5La3Zr1.5Nb0.5O12 with the garnet-type structure by the solid-state reactions method in an air were investigated. The optimal conditions for the synthesis of each of the above-mentioned compounds were determined.

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Umavathi, C. Jawali, and Mikhail Sheremet. "Flow and heat transfer of couple stress nanofluid sandwiched between viscous fluids." International Journal of Numerical Methods for Heat & Fluid Flow 29, no. 11 (November 4, 2019): 4262–76. http://dx.doi.org/10.1108/hff-12-2018-0715.

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Purpose The purpose of this study is a numerical analysis of steady-state heat transfer behavior of couple-stress nanofluid sandwiched between viscous fluids. It should be noted that this research deals with the development of a cooling system for the electronic devices. Design/methodology/approach Stokes model is used to define the couple-stress fluid and the single-phase nanofluid model is used to define the nanofluid transport processes. The fluids in all regions are assumed to be incompressible, immiscible and the transport properties in all the three layers are assumed to be constant. The governing coupled linear ordinary differential equations are made dimensionless by using appropriate fundamental quantities. The exact solutions obtained for the velocity and temperature fields are evaluated numerically for various model parameters. Findings The results are demonstrated using different types of nanoparticles such as copper, silver, silicon oxide (SiO2), titanium oxide (TiO2) and diamond. The investigations are carried out using copper–water nanofluid for different values of couple-stress parameter a with a range of 0 = a = 12, solid volume fraction ϕ with a range of 0.0 ≤ ϕ ≤ 0.05, Eckert number Ec with a range of 0.001 ≤ Ec ≤ 6 and Prandtl number Pr with a range of 0.001 ≤ Pr ≤ 6. It was found that the Nusselt number increases by increasing the couple stress parameter, Eckert number and Prandtl number and it decreases with a growth of the solid volume fraction parameter. It was also observed that using SiO2–water nanofluid, the optimal Nusselt number is obtained. Further, using copper, silver, diamond and TiO2, nanoparticles and water as a base fluid does not show any significant changes in the rate of heat transfer. The couple-stress parameter enhances the velocity and temperature fields whereas the solid volume fraction suppresses the flow field for both Newtonian and couple-stress fluid. Originality/value The originality of this work is to analyze the heat transfer behavior of couple-stress nanofluid sandwiched between viscous fluids. The results would benefit scientists and engineers to become familiar with the analysis of convective heat transfer and flow structures in nanofluids and the way to predict the heat transfer rate in advanced technical systems, in industrial sectors including transportation, power generation, chemical sectors, electronics, etc.

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Altukhov, A. A. "Radio-Electronic Modules and Radiation Monitoring Systems based on Diamond Detectors." Nano- i Mikrosistemnaya Tehnika 23, no. 5 (October 22, 2021): 266–76. http://dx.doi.org/10.17587/nmst.23.266-276.

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An overview of the current state and promising areas of application of semiconductor diamond detectors for creating radio-electronic monitoring systems for ionizing studies based on them is given. The main attention is paid to the creation of multifunctional space radiation monitoring systems that combine a set of diamond detectors and hardware and software tools that provide diagnostics of dose and spectrometric characteristics of various types of radiation. The data on the developed and manufactured samples of blocks and on-board control systems for cosmic and ionizing radiation are presented. The overview shows that diamond ionizing radiation detectors (IRD) are actively used in the creation of radio-electronic devices and monitoring systems for ionizing and cosmic radiation. The use of diamond IRD in combination with the developed design and technological solutions, hardware and software principles for the construction of such devices make it possible to create samples of on-board onboard avionics for separate measurement of the parameters of cosmic radiation and neutron fluxes, gamma radiation, characterized by small dimensions, high speed, hardness to radiation, mechanical and temperature influences. Multifunctional systems for ionizing radiation detection based on diamond detectors use the accumulated experience of successful development and application of discrete diamond IRD allowed us to start creating multifunctional modules and radiation monitoring systems (RMS) based on them. Theыыыыыы creation of such devices allows us to practically demonstrate the traditional advantages of discrete DIRD (high speed, the highest radiation hardness, high resistance to mechanical and thermal influences) in on-board equipment with smaller mass dimensions. The main structural and technological solutions that ensure the creation and effective functioning of RMS based on diamond IRD are the following: (1) separation the IR flow into energy sub-bands; (2) the use of software and hardware processing of data received from the IRD; (3) using a multi-detector system. Further development of research and development in these areas, in addition to solving the target tasks of radio-electronic instrumentation, will stimulate technological progress in various areas of solid-state electronics, including materials science and physics of wide-band semiconductors, the development of an experimental and technological base for the synthesis of diamond bulk crystals and multilayer structures, the creation of new technologies for ion-plasma processing of semiconductors, and a number of others.

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15

Kim, Chang-Eun, Jonathan M. Skelton, Aron Walsh, and Aloysius Soon. "Solid-state chemistry of glassy antimony oxides." Journal of Materials Chemistry C 3, no. 43 (2015): 11349–56. http://dx.doi.org/10.1039/c5tc02191j.

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Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.

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16

Lu, Jing, Liyuan Zhang, and Yun Liu. "Application of the Recursion Method to the Electronic Structures of Simple-Cubic Na2CsC60 and Body-Centered-Cubic K6C60." Modern Physics Letters B 11, no. 15 (June 30, 1997): 659–65. http://dx.doi.org/10.1142/s0217984997000803.

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Electronic structures of simple cubic (sc) Na2CsC60 and body-centered-cubic (bcc) K6C60 are studied using the tight-binding recursion method. We find that the orientational disorder modifies the electronic states of sc Na2CsC60 significantly. The ground state of K6C60 is found to be insulating with a gap of 0.20 eV. The valence electrons of the alkali-metal atoms in both Na2CsC60 and K6C60 are almost completely transferred to the lowest unoccupied bands of the C 60 molecular solid. The strength of the interaction between the alkali-metal atom and the C 60 molecule is estimated.

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17

Pelmuş, Marius, Jeffrey G. Raab, Hemantbhai H. Patel, Christopher Colomier, Ralph Foglia, Stephen P. Kelty, and Sergiu M. Gorun. "Electronic, molecular, and solid-state structural effects of strong electron withdrawing and donating groups in functionalized fluorophthalonitriles." Journal of Porphyrins and Phthalocyanines 25, no. 03 (March 2021): 224–35. http://dx.doi.org/10.1142/s1088424621500164.

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Perfluoro phthalonitrile substituted separately with perfluoroalkyl (EWG) and NH2, NHMe, and NMe2 (EDG) groups generate a series of aromatic C-H bonds-free nitriles that can now lose electrons, whose HOMO–LUMO gap is narrowed by EDG beyond the level induced by EWG, and whose dipole moments double. Molecular parameters vary linearly with Hammett’s free-energy constants, their electronic underpinning being uncovered by DFT calculations. The phthalonitriles’ assembling in solid-state structures is determined by forces that transition from van der Waals, in the case of EWG, to H-bonding and/or [Formula: see text]-stacking interactions in the case of EDG, as revealed by their single-crystal X-ray structures.

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Bomparola, Roberta, Robert P. Davies, Stefan Hornaeur, and Andrew J. P. White. "Lithium heterocuprates: the influence of the amido group on organoamidocuprate structures." Dalton Trans. 43, no. 38 (2014): 14359–67. http://dx.doi.org/10.1039/c4dt00965g.

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The structural isomers of a number of lithium heteroamidocuprates LiCuR(NR′2) have been studied in the solid state and in solution, with the steric and electronic properties of the amido group (NR′2) shown to significantly influence the solid-state structures and the position of the solution equilibrium.

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Imoto, Hiroaki, Aya Urushizaki, Ikuo Kawashima, and Kensuke Naka. "Peraryl Arsoles: Practical Synthesis, Electronic Structures, and Solid-State Emission Behaviors." Chemistry - A European Journal 24, no. 35 (June 10, 2018): 8797–803. http://dx.doi.org/10.1002/chem.201801589.

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Kupka, M. "Electronic transmission coefficient for solid-state structures with spatially variable anisotropic electronic effective mass." physica status solidi (b) 196, no. 2 (August 1, 1996): 403–10. http://dx.doi.org/10.1002/pssb.2221960216.

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Stoneham, A. M. "Theory of Solid-State Defects." MRS Bulletin 16, no. 12 (December 1991): 22–26. http://dx.doi.org/10.1557/s0883769400055305.

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Serious studies of materials are often serious studies of defects, for control of properties of materials implies control of defects or impurities. Understanding defect phenomena is crucial, and both theoretical ideas and modeling are enhancing key areas of materials properties and processing. I shall review some of the ways theory contributes. Theory enters into all aspects of materials science, even if you don't always realize you are using it.Even self-styled practical people, for whom theory is a luxury, use theory routinely in its first main role, as a framework for the data they lovingly collect. Elasticity theory, electromagnetic theory, and thermodynamics are normal tools for working engineers. The simplest ideas about electronic and atomic structures of solids are now so standard that one can forget their original impact, just as one forgets those within living memory who objected even to the idea of atoms. It was theory which gave clear guidelines for solids to be metals or insulators, when the real-space ideas of crystal structures based on interacting atoms were complemented by the reciprocal space notions from band theory. Such rules had been far from obvious. The behavior of amorphous solids has forced analogous theory-led upheavals in understanding.

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Xu, Xue Wen, Yang Xian Li, Wei Bing Zhou, Jiao Qun Zhu, and Bing Chu Mei. "Electronic Structures and Chemical Bonding of the Layered Tungsten Borides: An Ab Initio Calculation." Key Engineering Materials 434-435 (March 2010): 178–81. http://dx.doi.org/10.4028/www.scientific.net/kem.434-435.178.

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We have investigated the electronic structures and chemical bonding of four tungsten borides, including two WB2 compounds with different crystal structures, α-W2B5 and ε-WB2.5, by ab initio calculations based on density function theory (DFT). The calculated density of state (DOS) shows that all compounds are metallic. The DOS at Fermi level is mainly contributed from 5d states of W atoms. The strong covalent bonds of boron atoms make these compounds stable. Due to a lack of electrons in boron sublattices, weak ionic bonds are generated. The charge density distributions indicate the solid B layers or B polyhedrons are interleaved by the W layers.

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Haketa, Yohei, Yuki Tamura, Nobuhiro Yasuda, and Hiromitsu Maeda. "Dipyrrolylpyrimidines as anion-responsive π-electronic systems." Organic & Biomolecular Chemistry 14, no. 34 (2016): 8035–38. http://dx.doi.org/10.1039/c6ob01466f.

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Dipyrrolylpyrimidines synthesized by coupling reactions exhibited anion-binding abilities with the inversion of pyrrole rings. In the solid state, anion complexes of dipyrrolylpyrimidines formed charge-by-charge columnar structures in combination with counter cations.

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Geier, Jens, Hansjörg Grützmacher, Kai Exner, and Horst Prinzbach. "In-Plane Bishomoaromaticity in Tetranitrogen Dianions: Solid-State, Solution, and Electronic Structures." Angewandte Chemie International Edition 44, no. 16 (March 14, 2005): 2433–37. http://dx.doi.org/10.1002/anie.200462126.

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Zhang, Hao, Wen-Dan Cheng, Fa-Kun Zheng, and Jiu-Tong Chen. "Synthesis and Electronic Structures and Linear Optics of Solid State Compound SrB2O4." Chinese Journal of Chemistry 19, no. 7 (August 26, 2010): 641–46. http://dx.doi.org/10.1002/cjoc.20010190703.

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Böhm, Michael C. "Solid-state electronic structures of intercalation compounds: The system Mg(Ti3S4)2." Chemical Physics 128, no. 2-3 (December 1988): 457–77. http://dx.doi.org/10.1016/0301-0104(88)90014-6.

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Rodenbücher, Christian, and Kristof Szot. "Electronic Phenomena of Transition Metal Oxides." Crystals 11, no. 3 (March 5, 2021): 256. http://dx.doi.org/10.3390/cryst11030256.

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Transition metal oxides with ABO3 or BO2 structures have become one of the major research fields in solid state science, as they exhibit an impressive variety of unusual and exotic phenomena with potential for their exploitation in real-world applications [...]

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Zhang, Ye, and Rajesh Rajamani. "High-voltage thin-film supercapacitor with nano-structured electrodes and novel architecture." TECHNOLOGY 04, no. 01 (March 2016): 55–59. http://dx.doi.org/10.1142/s2339547816200016.

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With increasing interest in wearable sensors and electronics, there is an increasing need for thin-film electrical energy storage devices such as flexible solid state supercapacitors. A thin solid state multi-cell supercapacitor of high operating voltage and high areal energy density that utilizes a graphene and carbon nanotube (CNT) composite for electrodes is presented. The supercapacitor can be fabricated with just wet coating and laser reduction processes which can be easily scaled to make larger devices.

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Allen, Jan L., Bria A. Crear, Rishav Choudhury, Michael J. Wang, Dat T. Tran, Lin Ma, Philip M. Piccoli, Jeff Sakamoto, and Jeff Wolfenstine. "Fast Li-Ion Conduction in Spinel-Structured Solids." Molecules 26, no. 9 (April 30, 2021): 2625. http://dx.doi.org/10.3390/molecules26092625.

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Spinel-structured solids were studied to understand if fast Li+ ion conduction can be achieved with Li occupying multiple crystallographic sites of the structure to form a “Li-stuffed” spinel, and if the concept is applicable to prepare a high mixed electronic-ionic conductive, electrochemically active solid solution of the Li+ stuffed spinel with spinel-structured Li-ion battery electrodes. This could enable a single-phase fully solid electrode eliminating multi-phase interface incompatibility and impedance commonly observed in multi-phase solid electrolyte–cathode composites. Materials of composition Li1.25M(III)0.25TiO4, M(III) = Cr or Al were prepared through solid-state methods. The room-temperature bulk Li+-ion conductivity is 1.63 × 10−4 S cm−1 for the composition Li1.25Cr0.25Ti1.5O4. Addition of Li3BO3 (LBO) increases ionic and electronic conductivity reaching a bulk Li+ ion conductivity averaging 6.8 × 10−4 S cm−1, a total Li-ion conductivity averaging 4.2 × 10−4 S cm−1, and electronic conductivity averaging 3.8 × 10−4 S cm−1 for the composition Li1.25Cr0.25Ti1.5O4 with 1 wt. % LBO. An electrochemically active solid solution of Li1.25Cr0.25Mn1.5O4 and LiNi0.5Mn1.5O4 was prepared. This work proves that Li-stuffed spinels can achieve fast Li-ion conduction and that the concept is potentially useful to enable a single-phase fully solid electrode without interphase impedance.

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Korsakova, Alina S., Dzmitry A. Kotsikau, Yulyan S. Haiduk, and Vladimir V. Pankov. "Synthesis and Physicochemical Properties of MnxFe3–xO4 Solid Solutions." Kondensirovannye sredy i mezhfaznye granitsy = Condensed Matter and Interphases 22, no. 4 (December 1, 2020): 466–72. http://dx.doi.org/10.17308/kcmf.2020.22/3076.

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Ferrimagnetic nanoparticles are used in biotechnology (as drug carriers, biosensors, elements of diagnostic sets, contrast agents for magnetic resonance imaging), catalysis, electronics, and for the production of magnetic fluids and magnetorheological suspensions, etc. The use of magnetic nanoparticles requires enhanced magnetic characteristics, in particular, high saturation magnetisation.The aim of our study was to obtain single-phased magnetic nanoparticles of MnxFe3–xO4 solid solutions at room temperature. We also studied the dependence of the changes in their structure, morphology, and magnetic properties on the degree of substitution in order to determine the range of the compounds with the highest magnetisation value.A number of powders of Mn-substituted magnetite MnxFe3–xO4 (x = 0 – 1.8) were synthesized by means of co-precipitation from aqueous solutions of salts. The structural and micro-structural features and magnetic properties of the powders were studied using magnetic analysis, X-ray diffraction, transmission electron microscopy, and IR spectroscopy.The X-ray phase analysis and IR spectroscopy confirm the formation of single-phase compounds with cubic spinel structures. The maximum increase in saturation magnetization as compared to non-substituted magnetite was observed for Mn0.3Fe2.7O4 (Ms = 68 A·m2·kg–1 at 300 K and Ms = 85 A·m2·kg–1 at 5 K). This is associated with the changes in the cation distribution between the tetrahedral and octahedral cites.A method to control the magnetic properties of magnetite by the partial replacement of iron ions in the magnetite structure with manganese has been proposed in the paper. The study demonstrated that it is possible to change the magnetisation and coercivity of powders by changing the degree of substitution. The maximum magnetisation corresponds to the powder Mn0.3Fe2.7O4. The nanoparticles obtained by the proposed method have a comparatively high specific magnetisation and a uniform size distribution. Therefore the developed materials can be used for the production of magnetorheological fluidsand creation of magnetically controlled capsules for targeted drug delivery and disease diagnostics in biology and medicine (magnetic resonance imaging). References1. Gubin C. G., Koksharov Yu. A., Khomutov G. B.,Yurkov G. Yu. Magnetic nanoparticles: preparation,structure and properties. Russian Chemical Reviews2005;74(6): 539–574. Available at: https://www.elibrary.ru/item.asp?id=90858192. Skumr yev V. , Stoyanov S. , Zhang Y. ,Hadjipanayis G., Givord D., Nogués J. Beating thesuperparamagnetic limit with exchange bias. Nature.2003;423(6943): 850–853. DOI: https://doi.org/10.1038/nature016873. Joseph A., Mathew S. Ferrofluids: syntheticstrategies, stabilization, physicochemical features, characterization, and applications. ChemPlusChem.2014;79(10): 1382–1420. DOI: https://doi.org/10.1002/cplu.2014022024. Mathew D. S., Juang R.-S. An overview of thestructure and magnetism of spinel ferrite nanoparticlesand their synthesis in microemulsions. ChemicalEngineering Journal. 2007:129(1–3): 51–65. DOI:https://doi.org/10.1016/j.cej.2006.11.0015. Rewatkar K. G. Magnetic nanoparticles:synthesis and properties. Solid State Phenomena.2016:241: 177–201. DOI: https://doi.org/10.4028/www.scientific.net/ssp.241.1776. Tartaj P., Morales M. P., Veintemillas-VerdaguerS., Gonzalez-Carre´no T., Serna C. J. Thepreparation of magnetic nanoparticles for applicationsin biomedicine. Journal of Physics D: Applied Physics.2003: 36 (13): 182–197. DOI: : https://doi.org/10.1088/0022-3727/36/13/2027. West A. Khimiya tverdogo tela. Teoriya iprilozheniya [Solid State Chemistry and Its Applications].In 2 parts Part 1. Transl. from English. Moscow, Mir,1988 558 p.8. Spravochnik khimika: V 6 t. 2-e izd. Obshchiyesvedeniya. Stroyeniye veshchestva. Svoystva vazhneyshikhveshchestv. Laboratornaya tekhnika [Chemist’sHandbook: In 6 volumes, 2nd ed. General information.The structure of matter. Properties of the mostimportant substances. Laboratory equipment]. B. P.Nikolskiy (ed.) Moscow – Leningrad: GoskhimizdatPubl.; 1963. V. 1. 1071 p. (In Russ.)9. Zhuravlev G. I. Khimiya i tekhnologiya ferritov[Ferrite chemistry and technology]. Leningrad:Khimiya Publ.; 1970. p. 192. (In Russ.)10. Mason B. Mineralogical aspects of the systemFeO-Fe2O3-MnO-Mn2O3. Geologiska Föreningen iStockholm Förhandlingar. 1943;65(2): 97–180. DOI:https://doi.org/10.1080/1103589430944714211. Guillemet-Fritsch S., Navrotsky A., TailhadesPh., Coradin H., Wang M. Thermochemistry of ironmanganese oxide spinels. Journal of Solid StateChemistry. 2005;178(1):106–113. DOI: https://doi.org/10.1016/j.jssc.2004.10.03112. Ortega D. Structure and magnetism in magneticnanoparticles. In: Magnetic Nanoparticles: FromFabrication to Clinical Applications. Boca Raton: CRCPress; 2012. p. 3–72. DOI:https://doi.org/10.1201/b11760-313. Kodama T., Ookubo M., Miura S., Kitayama Y.Synthesis and characterization of ultrafine Mn(II)-bearing ferrite of type MnxFe3-xO4 by coprecipitation.Materials Research Bulletin... 1996:31(12): 1501–1512.DOI: https://doi.org/10.1016/s0025-5408(96)00146-814. Al-Rashdi K. S., Widatallah H., Al Ma’Mari F.,Cespedes O., Elzain M., Al-Rawas A., Gismelseed A.,Yousif A. Structural and mossbauer studies ofnanocrystalline Mn2+ doped Fe3O4 particles. HyperfineInteract. 2018:239(1): 1–11. DOI: https://doi.org/10.1007/s10751-017-1476-915. Modaresi N., Afzalzadeh R., Aslibeiki B.,Kameli P. Competition between the Impact of cationdistribution and crystallite size on properties ofMnxFe3–xO4 nanoparticles synthesized at roomtemperature. Ceramics International. 2017:43(17):15381–15391. DOI: https://doi.org/10.1016/j.ceramint.2017.08.079

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31

Ishtiyak, Mohd, Subhendu Jana, R. Karthikeyan, M. Ramesh, Bikash Tripathy, Sairam K. Malladi, Manish K. Niranjan, and Jai Prakash. "Syntheses of five new layered quaternary chalcogenides SrScCuSe3, SrScCuTe3, BaScCuSe3, BaScCuTe3, and BaScAgTe3: crystal structures, thermoelectric properties, and electronic structures." Inorganic Chemistry Frontiers 8, no. 17 (2021): 4086–101. http://dx.doi.org/10.1039/d1qi00717c.

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32

Simons, Jasmin, Jan Hempelmann, Kai S. Fries, Peter C. Müller, Richard Dronskowski, and Simon Steinberg. "Bonding diversity in rock salt-type tellurides: examining the interdependence between chemical bonding and materials properties." RSC Advances 11, no. 34 (2021): 20679–86. http://dx.doi.org/10.1039/d1ra02999a.

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Future technologies are in need of solid-state materials showing the desired chemical and physical properties, and designing such materials requires a proper understanding of their electronic structures.

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33

TAHIRBEGI, I. B., and M. MIR. "SLIT-WAVE MODEL FOR BAND STRUCTURES IN SOLID STATE PHYSICS." Modern Physics Letters B 25, no. 03 (January 30, 2011): 151–61. http://dx.doi.org/10.1142/s0217984911025651.

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The reason behind the entire development in silicon technology was band models in solid state physics. However, the theories postulated in order to give response to this phenomenon do not explain all kinds of materials. In a bid to overcome this limitation, we approach the problem from another point of view. In this work, the wave properties of the electrons from the external orbitals of the atoms and its diffraction patterns through the lattice structure of the material have been used to explain the band structure of metals, semiconductor and insulators. In order to probe this hypothesis, a simulation has been used and according to the relation between the lattice constant and the atomic diameter, the splitting of the bands have been observed for different kind of materials, showing a strong correlation between the simulation and the experimental results.

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34

Ohkubo, Isao, and Takao Mori. "dz2 orbital character of polyhedra in complex solid-state transition-metal compounds." Dalton Transactions 49, no. 2 (2020): 431–37. http://dx.doi.org/10.1039/c9dt04091a.

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d_z2 orbitals of the transition metals make major contributions to electronic structures near the Fermi levels in d⁰-, d¹-complex transition-metal compounds containing face-sharing, edge-sharing octahedra, or edge-sharing trigonal prismatic layers.

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35

Chatterjee, Sayandev, Andrew S. Del Negro, Zheming Wang, Matthew K. Edwards, Frances N. Skomurski, Sean E. Hightower, Jeanette A. Krause, et al. "Electronic and Molecular Structures oftrans-Dioxotechnetium(V) Polypyridyl Complexes in the Solid State." Inorganic Chemistry 50, no. 12 (June 20, 2011): 5815–23. http://dx.doi.org/10.1021/ic200747v.

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36

Qasim, Ilyas, Peter E. R. Blanchard, Kevin S. Knight, Jimmy Ting, and Brendan J. Kennedy. "Crystal structures and electronic properties in 3d transition metal doped SrRuO3." Dalton Transactions 48, no. 14 (2019): 4730–41. http://dx.doi.org/10.1039/c9dt00432g.

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The synthesis of polycrystalline samples of B-site doped SrRu_1−xM_xO₃ with x ≤ 0.2 by solid state methods is described for a number of dopants (M = Mg, Mn, Fe, Co, Ni, Cu, or Zn) and the structures of these established using Synchrotron X-ray powder diffraction, and for SrRu_0.8Cu_0.2O₃ high resolution neutron diffraction.

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37

Ng, Tsz-Wai, Chiu-Yee Chan, Qing-Dan Yang, Huai-Xin Wei, Ming-Fai Lo, V. A. L. Roy, Wen-Jun Zhang, and Chun-Sing Lee. "Charge interaction and interfacial electronic structures in a solid-state dye-sensitized solar cell." Organic Electronics 14, no. 11 (November 2013): 2743–47. http://dx.doi.org/10.1016/j.orgel.2013.07.029.

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38

Hohlneicher, Georg, Martin Mueller, Monika Demmer, Johann Lex, John H. Penn, Li Xian Gan, and Paul D. Loesel. "1,2-Diphenylcycloalkenes: electronic and geometric structures in the gas phase, solution, and solid state." Journal of the American Chemical Society 110, no. 14 (July 1988): 4483–94. http://dx.doi.org/10.1021/ja00222a001.

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39

Song, Seung-Min, Jin-Young Kim, Seung-Soo Choi, In-Dong Kim, and Sun-Kyu Choi. "New Simple-Structured AC Solid-State Circuit Breaker." IEEE Transactions on Industrial Electronics 65, no. 11 (November 2018): 8455–63. http://dx.doi.org/10.1109/tie.2018.2809674.

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40

Stott, Tracey L., Michael O. Wolf, and Brian O. Patrick. "Intermolecular interactions and electronic properties in phosphino-(oligothiophene) palladium(II) and platinum(II) complexes." Canadian Journal of Chemistry 85, no. 5 (May 1, 2007): 383–91. http://dx.doi.org/10.1139/v07-033.

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A series of Pt(II) and Pd(II) complexes containing diphenylphosphino-substituted oligothiophene ligands ranging from 1 to 3 thiophene rings in length have been prepared. Crystal structures of four of these complexes were determined via single X-ray crystal diffraction and the solid-state packing arrangements found to vary with both the metal and the thiophene-containing ligand. In some cases, π-stacking between thiophene rings are found for the oligothiophene ligands. Solution and solid-state absorption spectra of these complexes are reported.Key words: oligothiophenes, metal complexes, structural properties, electronic spectra.

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41

Fehlner, Thomas P. "Molecular Models of Solid State Metal Boride Structures." Journal of Solid State Chemistry 154, no. 1 (October 2000): 110–13. http://dx.doi.org/10.1006/jssc.2000.8820.

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42

Hasnip, Philip J., Keith Refson, Matt I. J. Probert, Jonathan R. Yates, Stewart J. Clark, and Chris J. Pickard. "Density functional theory in the solid state." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372, no. 2011 (March 13, 2014): 20130270. http://dx.doi.org/10.1098/rsta.2013.0270.

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Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state. From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines. Modern DFT simulation codes can calculate a vast range of structural, chemical, optical, spectroscopic, elastic, vibrational and thermodynamic phenomena. The ability to predict structure–property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. Studies are no longer restricted to known crystallographic structures. DFT is increasingly used as an exploratory tool for materials discovery and computational experiments, culminating in ex nihilo crystal structure prediction, which addresses the long-standing difficult problem of how to predict crystal structure polymorphs from nothing but a specified chemical composition. We present an overview of the capabilities of solid-state DFT simulations in all of these topics, illustrated with recent examples using the CASTEP computer program.

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Mahmood, Javeed, Eun Kwang Lee, Minbok Jung, Dongbin Shin, Hyun-Jung Choi, Jeong-Min Seo, Sun-Min Jung, et al. "Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state." Proceedings of the National Academy of Sciences 113, no. 27 (June 16, 2016): 7414–19. http://dx.doi.org/10.1073/pnas.1605318113.

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The formation of 2D polyaniline (PANI) has attracted considerable interest due to its expected electronic and optoelectronic properties. Although PANI was discovered over 150 y ago, obtaining an atomically well-defined 2D PANI framework has been a longstanding challenge. Here, we describe the synthesis of 2D PANI via the direct pyrolysis of hexaaminobenzene trihydrochloride single crystals in solid state. The 2D PANI consists of three phenyl rings sharing six nitrogen atoms, and its structural unit has the empirical formula of C3N. The topological and electronic structures of the 2D PANI were revealed by scanning tunneling microscopy and scanning tunneling spectroscopy combined with a first-principle density functional theory calculation. The electronic properties of pristine 2D PANI films (undoped) showed ambipolar behaviors with a Dirac point of –37 V and an average conductivity of 0.72 S/cm. After doping with hydrochloric acid, the conductivity jumped to 1.41 × 103 S/cm, which is the highest value for doped PANI reported to date. Although the structure of 2D PANI is analogous to graphene, it contains uniformly distributed nitrogen atoms for multifunctionality; hence, we anticipate that 2D PANI has strong potential, from wet chemistry to device applications, beyond linear PANI and other 2D materials.

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Chauhan, Ashok K. S., Poornima Singh, Ramesh C. Srivastava, Ray J. Butcher, and Andrew Duthie. "α-Telluration of 2-acetylthiophene: Electronic influence of the heteroaromatic moiety on solid state structures." Journal of Organometallic Chemistry 695, no. 23 (November 2010): 2532–39. http://dx.doi.org/10.1016/j.jorganchem.2010.07.025.

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45

Munoz-Paez, Adela. "Transition Metal Oxides: Geometric and Electronic Structures: Introducing Solid State Topics in Inorganic Chemistry Courses." Journal of Chemical Education 71, no. 5 (May 1994): 381. http://dx.doi.org/10.1021/ed071p381.

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46

Kim, Jinsang. "Assemblies of conjugated polymers: Intermolecular and intramolecular effects on the photophysical properties of conjugated polymers." Pure and Applied Chemistry 74, no. 11 (January 1, 2002): 2031–44. http://dx.doi.org/10.1351/pac200274112031.

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Conjugated polymers are emerging materials for electronic applications due to the tunability of their properties through variation of their chemical structure. Their applications, which currently include light-emitting diodes (LEDs), field effect transistors (FETs), plastic lasers, batteries, and sensors, are expanding to many new areas. The two critical parameters that determine the function of conjugated polymer-based devices are chemical structure and nanostructure of a conjugated polymer in the solid state. While the physical properties of isolated polymers are primarily controlled by their chemical structure, these properties are drastically altered in the solid state due to electronic coupling between polymer chains as determined by their interpolymer packing and conformation. However, the development of effective and precise methods for controlling the nanostructure of polymers in the solid state has been limited because polymers often fail to assemble into organized structures due to their amorphous character and large molecular weight.In this review, recent developments of organizing methods of conjugated polymers and the conformation and interpolymer interaction effects on the photophysical properties of conjugated polymers are summarized.

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47

TIAN, HAINING, ANDREA SOTO, BO XU, LICHENG SUN, ANDERS HAGFELDT, FRANCISCO FABREGAT-SANTIAGO, IVAN MORA-SERO, YONG SOO KANG, JUAN BISQUERT, and EVA M. BAREA. "EFFECT OF THE CHROMOPHORES STRUCTURES ON THE PERFORMANCE OF SOLID-STATE DYE SENSITIZED SOLAR CELLS." Nano 09, no. 05 (July 2014): 1440005. http://dx.doi.org/10.1142/s1793292014400050.

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The effect of metal-free chromophores on dye-sensitized solar cell performance is investigated. Solid state dye-sensitized solar cells (ssDSCs) using different molecular sensitizers based on triphenylamine (TPA) with thiophene linkers and different alkyl chain in the donor unit have been characterized using impedance spectroscopy (IS). We show that different molecular structures play a fundamental role on solar cell performance, by the effect produced on TiO 2 conduction band position and in the recombination rate. Dye structure and its electronic properties are the main factors that control the recombination, the capacitance and the efficiency of the cells. A clear trend between the performance of the cell and the optimization level of the blocking effect of the dye structure has been identified in the solid state solar cells with Spiro-OMeTAD hole conductor.

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48

Runcevski, Tomce, Katharina C. Kreß, Nanna Wahlberg, Robert E. Dinnebier, and Sabine Laschat. "Rigidified malononitrile- and ketone-merocyanines in rigid environments." Macedonian Journal of Chemistry and Chemical Engineering 34, no. 1 (May 22, 2015): 151. http://dx.doi.org/10.20450/mjcce.2015.693.

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<p class="03Abstract">Two merocyanine dyes containing a malononitrile or a ketone functional group as electron-acceptors, and a piperidine group as electron-donor were synthetized and crystallized as pigments. The electron-donor and -acceptor moieties are linked <em>via</em> an octahydroanthracene skeleton, forming an electronic push-pull molecular system. The crystal structure of the malononitrile compound was solved <em>ab initio</em> from X-ray powder diffraction data, complementing the reported structure of the ketone pigment. Both compounds show similar molecular structures in the solid state, yet with completely different crystal packing schemes. The crystal structures were analysed with inspecting the Hirshfeld surfaces. IR spectroscopy was applied to complement the crystallographic study. The absorption characteristics of both pigments emerge from the push-pull chemical structure, which was visualized by plotting the electrostatic potentials, calculated using molecular geometries as observed in the solid state. The solid state UV-vis spectra showed peak broadening and bathochromic spectral shift as compared to the spectra recorded in solution, depending on the polarity of the solvent molecules: The largest shifts of the spectra of solid state pigments were observed with respect to the spectra recorded in toluene solution, whether the smallest to those in ethanol. </p>

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49

Pierens, Gregory K., T. K. Venkatachalam, Paul V. Bernhardt, Mark J. Riley, and David C. Reutens. "A Solid State Study of Keto-enol Tautomerismin Three Naphthaledene Schiff Bases." Australian Journal of Chemistry 65, no. 5 (2012): 552. http://dx.doi.org/10.1071/ch12122.

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Three naphthaledene Schiff bases were synthesized and a detailed analysis by variable temperature X-ray crystallography and solid state electronic spectra was undertaken to assess the tautomeric composition. The crystal structures showed no significant changes despite the compounds changing colour with temperature. Solid state UV spectra were acquired at low temperature and showed that the major absorption band broadened as the temperature was increased. In one compound absorptions were observed that increased in intensity as the temperature increased. For these compounds, the major contribution to the colour change is the broadening of the absorption band as a function of temperature and not the change in enol-keto tautomeric composition.

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50

Jia, Xiaoping, Meng Zhou, Rui Zhang, and Guangyou Li. "Li⁺ transportation mechanisms in the halide solid-state electrolytes Li₃YCl₆ and Li₃InCl₆." Emerging Materials Research 11, no. 2 (June 2022): 1–8. http://dx.doi.org/10.1680/jemmr.21.00062.

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Developing outstanding halide solid-state electrolytes (SSEs) has attracted a lot of attention in the area of all-solid-state batteries, owing to their excellent compatibility with high-voltage active materials. In halide compounds, lithium (Li+) ions are usually confined in the center of octahedral units, which seriously impedes the fast transportation of lithium ions. However, the representative SSEs, Li3YCl6 and Li3InCl6, present ultrafast ionic conductivities below 0.1 mS/cm at room temperature, which may be closely connected with their particular configurations. Through assessments of the transportation mechanisms in Li3YCl6 and Li3InCl6 by careful density functional theory simulations, two kinds of lithium-ion diffusion channels can be identified. Furthermore, the overall performances of Li3YCl6 and Li3InCl6, including energetic stability, electronic chemical window and electronic structures, are systematically studied. This will bring deep insights into and reliable criteria for exploring next-generation halide SSEs.

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