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Journal articles on the topic 'Monolayer Material'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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1

Wu, Jiayin, Zongbao Li, Tongle Liang та ін. "Density Functional Theory Provides Insights into β-SnSe Monolayers as a Highly Sensitive and Recoverable Ozone Sensing Material". Micromachines 15, № 8 (2024): 960. http://dx.doi.org/10.3390/mi15080960.

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This study explores the potential of β-SnSe monolayers as a promising material for ozone (O3) sensing using density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) method. The adsorption characteristics of O3 molecules on the β-SnSe monolayer surface were thoroughly investigated, including adsorption energy, band structure, density of states (DOSs), differential charge density, and Bader charge analysis. Post-adsorption, hybridization energy levels were introduced into the system, leading to a reduced band gap and increased electrical conductivity. A robust ch

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2

Dong, Sha, Xiaoli Sun, and Zhiguo Wang. "Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding." Beilstein Journal of Nanotechnology 10 (March 26, 2019): 774–80. http://dx.doi.org/10.3762/bjnano.10.77.

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Introducing anchoring materials into cathodes for Li–S batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding energies of Li2S x absorbed on 1T'-MoS2 monolayer are in the range of 0.31–2.94 eV, which is much higher than on the 2H-phase. The 1T'-MoS2 monolayer shows stronger trapping ability for Li2S x than the 2H-MoS2 monolayer. The 1T'-MoS2 monola

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3

Taglietti, Angelo, Giacomo Dacarro, Daniele Barbieri, et al. "High Bactericidal Self-Assembled Nano-Monolayer of Silver Sulfadiazine on Hydroxylated Material Surfaces." Materials 12, no. 17 (2019): 2761. http://dx.doi.org/10.3390/ma12172761.

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Anti-infective surfaces are a modern strategy to address the issue of infection related to the clinical use of materials for implants and medical devices. Nanocoatings, with their high surface/mass ratio, lend themselves to being mono-layered on the material surfaces to release antibacterial molecules and prevent bacterial adhesion. Here, a “layer-by-layer” (LbL) approach to achieve a self-assembled monolayer (SAM) with high microbicidal effect on hydroxylated surfaces is presented, exploiting the reaction between a monolayer of thiolic functions on glass/quartz surfaces and a newly synthesize

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4

Luo, Bingcheng, Yuan Yao, Enke Tian, et al. "Graphene-like monolayer monoxides and monochlorides." Proceedings of the National Academy of Sciences 116, no. 35 (2019): 17213–18. http://dx.doi.org/10.1073/pnas.1906510116.

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Two-dimensional monolayer materials, with thicknesses of up to several atoms, can be obtained from almost every layer-structured material. It is believed that the catalogs of known 2D materials are almost complete, with fewer new graphene-like materials being discovered. Here, we report 2D graphene-like monolayers from monoxides such as BeO, MgO, CaO, SrO, BaO, and rock-salt structured monochlorides such as LiCl, and NaCl using first-principle calculations. Two-dimensional materials containing d-orbital atoms such as HfO, CdO, and AgCl are predicted. Adopting the same strategy, 2D graphene-lik

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5

Zhang, Songcheng, and Chunsheng Liu. "A Novel Two-Dimensional TiClO as a High-Performance Anode Material for Mg-Ion Batteries: A First-Principles Study." Materials 16, no. 10 (2023): 3876. http://dx.doi.org/10.3390/ma16103876.

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Searching for efficient electrode materials with excellent electrochemical performance is of great significance to the development of magnesium-ion batteries (MIBs). Two-dimensional Ti-based materials are appealing for use in MIBs due to their high cycling capability. On the basis of density functional theory (DFT) calculations, we comprehensively investigate a novel two-dimensional Ti-based material, namely, TiClO monolayer, as a promising anode for MIBs. Monolayer TiClO can be exfoliated from its experimentally known bulk crystal with a moderate cleavage energy of 1.13 J/m2. It exhibits intr

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Zhang, Bo, Tomas Mikysek, Veronika Cicmancova, et al. "2D GeSe2 amorphous monolayer." Pure and Applied Chemistry 91, no. 11 (2019): 1787–96. http://dx.doi.org/10.1515/pac-2019-0501.

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Abstract In this paper, GeSe2 thin film and glass ingot were prepared in a layered structure. Subsequently, the 2D amorphous monolayers were achieved from layered thin film and layered glass ingot. The thicknesses of monolayers from thin film range from 1.5 nm to 5 nm. And the thickness of monolayer from glass ingot is 7 μm. The fast cooling of material results in the formation of self-assembled monolayers. In the case of thin film, layers are connected with “bridge”. After doping of Ag, the precipitation of nano particles exfoliates the adjacent monolayers which can be further dispersed by et

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7

Zhang, Huiqin, Nini Guo, Ziyu Wang, et al. "Two-Dimensional Transition Metal Boride TMB12 (TM = V, Cr, Mn, and Fe) Monolayers: Robust Antiferromagnetic Semiconductors with Large Magnetic Anisotropy." Molecules 28, no. 24 (2023): 7945. http://dx.doi.org/10.3390/molecules28247945.

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Currently, two-dimensional (2D) materials with intrinsic antiferromagnetism have stimulated research interest due to their insensitivity to external magnetic fields and absence of stray fields. Here, we predict a family of stable transition metal (TM) borides, TMB12 (TM = V, Cr, Mn, Fe) monolayers, by combining TM atoms and B12 icosahedra based on first-principles calculations. Our results show that the four TMB12 monolayers have stable antiferromagnetic (AFM) ground states with large magnetic anisotropic energy. Among them, three TMB12 (TM=V, Cr, Mn) monolayers display an in-plane easy magnet

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8

Xue, Rou, Chen Wang, Yajun Wang, Qijun Guo, Enrui Dai, and Zhifeng Nie. "Metal Embedded Phthalocyanine Monolayers as Promising Materials for Toxic Formaldehyde Gas Detection: Insights from DFT Calculations." Metals 12, no. 9 (2022): 1442. http://dx.doi.org/10.3390/met12091442.

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The design of the good-performance materials for toxic formaldehyde (CH2O)-gas-detection is critical for environmental preservation and human health. In this work, density functional theory (DFT) calculations were employed to investigate the adsorption behavior and electronic properties of CH2O on transition metal (TM)-doped phthalocyanine monolayers. Our results prove that PdPc and RuPc monolayers are thermodynamically stable. Analysis of the adsorption energy showed that the CH2O gas molecule was chemisorbed on the RuPc monolayer, while it was physisorbed on the PdPc nanosheet. The microcosm

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9

Bassman, Lindsay, Aravind Krishnamoorthy, Aiichiro Nakano, et al. "Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2." MRS Advances 3, no. 6-7 (2018): 391–96. http://dx.doi.org/10.1557/adv.2018.259.

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Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quant

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10

Qattan, I. A., Shambhu Bhandari Sharma, KC Santosh, and Sufian Abedrabbo. "New 2D penta-SiPN: A wide and indirect bandgap semiconductor." Journal of Physics: Conference Series 2751, no. 1 (2024): 012013. http://dx.doi.org/10.1088/1742-6596/2751/1/012013.

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Abstract In recent years, two-dimensional (2D) pentagonal ternary monolayers have attracted much attention and emerged as a new class of materials because of their new feature and extensive applicability. Using first-principles density functional theory (DFT) calculations, we predict a new 2D pentagonal-SiPN or p-SiPN monolayer material. The new monolayer has shown to be structurally, thermodynamically, and dynamically stable. Our findings imply that p-SiPN is a wide and indirect bandgap semiconductor, with a highly tunable bandgap with applied equ-biaxial strain. This makes p-SiPN a promising

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11

Choopani, Saeed, and Mustafa Menderes Alyörük. "Piezoelectricity in two-dimensional aluminum, boron and Janus aluminum-boron monochalcogenide monolayers." Journal of Physics D: Applied Physics 55, no. 15 (2022): 155301. http://dx.doi.org/10.1088/1361-6463/ac4769.

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Abstract Piezoelectricity is a property of a material that converts mechanical energy into electrical energy or vice versa. It is known that group-III monochalcogenides, including GaS, GaSe, and InSe, show piezoelectricity in their monolayer form. Piezoelectric coefficients of these monolayers are the same order of magnitude as the previously discovered two-dimensional (2D) piezoelectric materials such as boron nitride and molybdenum disulfide (MoS2) monolayers. Considering a series of monolayer monochalcogenide structures including boron and aluminum (MX, M = B, Al, X = O, S, Se, Te), we desi

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12

Sun, Zhiyuan, Jing Xu, Nsajigwa Mwankemwa, et al. "Alkali-metal(Li, Na, and K)-adsorbed MoSi₂N₄ monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties." Communications in Theoretical Physics 74, no. 1 (2022): 015503. http://dx.doi.org/10.1088/1572-9494/ac3ada.

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Abstract Single-layer MoSi2N4, a high-quality two-dimensional material, has recently been fabricated by chemical vapor deposition. Motivated by this latest experimental work, herein, we apply first principles calculations to investigate the electronic, optical, and photocatalytic properties of alkali-metal(Li, Na, and K)-adsorbed MoSi2N4 monolayer. The electronic structure analysis shows that pristine MoSi2N4 monolayer exhibits an indirect bandgap (E g = 1.89 eV). By contrast, the bandgaps of one Li-, Na-, and K-adsorbed MoSi2N4 monolayer are 1.73 eV, 1.61 eV, and 1.75 eV, respectively. Moreov

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13

Rouzhahong, Yilimiranmu, Mamatrishat Mamat, Baoxia Mu, and Qian Wang. "Multifunctional BBF monolayer with high mechanical flexibility and strong SHG response." New Journal of Chemistry 42, no. 21 (2018): 17291–95. http://dx.doi.org/10.1039/c8nj03611j.

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A newly designed Be<sub>2</sub>BO<sub>3</sub>F<sub>2</sub> (BBF) monolayer's phonon dispersion and elastic constant reveal that the BBF monolayer is dynamically and mechanically stable. The BBF monolayer is a more flexible and ductile material, with a large band gap, and an exceptional second harmonic generation (SHG) response.

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14

Bedoya-Pinto, Amilcar, Jing-Rong Ji, Avanindra K. Pandeya, et al. "Intrinsic 2D-XY ferromagnetism in a van der Waals monolayer." Science 374, no. 6567 (2021): 616–20. http://dx.doi.org/10.1126/science.abd5146.

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Taking the measure of a magnet The recent discovery of magnetism in two-dimensional (2D) materials has inspired efforts to understand its nature. Whereas the magnetism of monolayers of chromium iodide (CrI 3 ) can be understood in terms of out-of-plane magnetic anisotropy, the related material chromium chloride (CrCl 3 ) has spins that lie in the plane. Bedoya-Pinto et al . used molecular beam epitaxy to grow monolayers of CrCl 3 on graphene and studied its magnetic properties. Using x-ray magnetic circular dichroism measurements, the authors found that monolayer CrCl 3 is a ferromagnet, unlik

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15

Shrivastava, Anup, Shivani Saini, Dolly Kumari, Sanjai Singh, and Jost Adam. "Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices." Beilstein Journal of Nanotechnology 15 (September 11, 2024): 1153–69. http://dx.doi.org/10.3762/bjnano.15.94.

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Since the discovery of graphene in 2004, the unique properties of two-dimensional materials have sparked intense research interest regarding their use as alternative materials in various photonic applications. Transition metal dichalcogenide monolayers have been proposed as transport layers in photovoltaic cells, but the promising characteristics of group IV–VI dichalcogenides are yet to be thoroughly investigated. This manuscript reports on monolayer Ge2Se2 (a group IV–VI dichalcogenide), its optoelectronic behavior, and its potential application in photovoltaics. When employed as a hole tran

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16

Aqeel, Mohsin Ali. "First Principle Computation of Monolayer-NbSe2: Structural, Electronic and Optical Properties." International Journal of Novel Research in Physics Chemistry & Mathematics 11, no. 3 (2024): 1–9. https://doi.org/10.5281/zenodo.13839422.

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<strong>Abstract:</strong> An investigation of the structural, electrical, and optical properties of a monolayer of two-dimensional NbSe<sub>2</sub> is carried out with the assistance of the density functional theory. For the purpose of ensuring the structural and thermal stability of the monolayer, it is essential to ascertain the binding energy in addition to the phonon spectra. Through the use of first-principles simulations, we have investigated the electrical and optical properties of monolayers of NbSe<sub>2</sub> material. NbSe<sub>2</sub> monolayers have been shown to possess inherent

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17

Sara, I. Wayan Windu, and I. Gede Arjana. "Computational Study Using Tight-Binding Propagation Method: Optical Properties of Defected WS2 Monolayer." Computational And Experimental Research In Materials And Renewable Energy 8, no. 1 (2025): 19–29. https://doi.org/10.19184/cerimre.v8i1.53699.

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Materials computing is the interdisciplinary science of designing and investigating materials and their intrinsic properties through computational approaches. One promising material in the class of Transition Metal Dichalcogenides (TMDCs) is the monolayer of tungsten disulfide (WS₂), which has shown significant potential for applications in optoelectronics, including solar cell technology. While various experimental and theoretical studies have explored the optical properties of WS₂ monolayers, most have focused only on pristine structures or limited defect types. In this study, we investigate

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18

Kim, Hyungjin, Valerio Adinolfi, and Sin-Hyung Lee. "Photoluminescence of Chemically and Electrically Doped Two-Dimensional Monolayer Semiconductors." Materials 17, no. 16 (2024): 3962. http://dx.doi.org/10.3390/ma17163962.

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Two-dimensional (2D) transition metal dichalcogenide (TMDC) monolayers exhibit unique physical properties, such as self-terminating surfaces, a direct bandgap, and near-unity photoluminescence (PL) quantum yield (QY), which make them attractive for electronic and optoelectronic applications. Surface charge transfer has been widely used as a technique to control the concentration of free charge in 2D semiconductors, but its estimation and the impact on the optoelectronic properties of the material remain a challenge. In this work, we investigate the optical properties of a WS2 monolayer under t

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19

Chen, Xiaowei, Jiahe Lin, Qiubao Lin, Renquan Li, and Hongsheng He. "A Novel BC2N Monolayer as Anode Material for Li-Ion Battery." Batteries 9, no. 6 (2023): 315. http://dx.doi.org/10.3390/batteries9060315.

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The stability, mechanical and electronic properties of a BC2N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC2N monolayer shows good thermal and dynamical stabilities, as indicated by the ab initio molecular dynamics simulations and phonon dispersion calculations. The BC2N monolayer exhibits highly anisotropic mechanical properties. The electronic structure calculation based on the hybrid functional suggests that the BC2N monolayer is an indirect bandgap (~1.8 eV) semiconductor. The BC2N mo

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20

Jiang, Xi, Zhen Zhang, Zhao Liu, Jing Wang, and Ying Liu. "Ultralow thermal conductivity and anharmonic rattling in two-dimensional WB₄ monolayer." Applied Physics Letters 120, no. 13 (2022): 132202. http://dx.doi.org/10.1063/5.0087244.

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Two-dimensional (2D) WB4 monolayer is a typical graphene analog with high electrical conductivity and structural stability. Yet, its thermal transport properties are not available. By using first-principles calculations and iteratively solving the linearized Boltzmann transport equation, we predict an ultralow in-plane lattice thermal conductivity ([Formula: see text]) of 0.28 W/m K at T = 300 K. Such an ultralow [Formula: see text] is attributed to WB4 monolayer's predominantly large phonon scattering rates and flat acoustic phonon dispersion caused by strong anharmonicity. By analyzing the v

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Fan, Qiang, Jianhui Yang, and Ning Wang. "Theoretical Prediction of the Monolayer Hf2Br4 as Promising Thermoelectric Material." Materials 15, no. 12 (2022): 4120. http://dx.doi.org/10.3390/ma15124120.

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The stability, electronic structure, electric transport, thermal transport and thermoelectric properties of the monolayer Hf2Br4 are predicted by using first principle calculations combined with Boltzmann transport theory. The dynamic stability of the monolayer Hf2Br4 is verified by phonon band dispersion, and the thermal stability is revealed by ab initio molecular dynamics simulations. The electronic structure calculation indicates that the monolayer Hf2Br4 is an indirect band gap semiconductor with a band gap of 1.31 eV. The lattice thermal conductivity of the monolayer Hf2Br4 is investigat

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22

Singh, Deobrat, and Rajeev Ahuja. "Highly Sensitive Gas Sensing Material for Environmentally Toxic Gases Based on Janus NbSeTe Monolayer." Nanomaterials 10, no. 12 (2020): 2554. http://dx.doi.org/10.3390/nano10122554.

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Recently, a new family of the Janus NbSeTe monolayer has exciting development prospects for two-dimensional (2D) asymmetric layered materials that demonstrate outstanding properties for high-performance nanoelectronics and optoelectronics applications. Motivated by the fascinating properties of the Janus monolayer, we have studied the gas sensing properties of the Janus NbSeTe monolayer for CO, CO2, NO, NO2, H2S, and SO2 gas molecules using first-principles calculations that will have eminent application in the field of personal security, protection of the environment, and various other indust

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23

Bae, Jeonghwan, and Youngdong Yoo. "A Novel Carbon-Assisted Chemical Vapor Deposition Growth of Large-Area Uniform Monolayer MoS2 and WS2." Nanomaterials 11, no. 9 (2021): 2423. http://dx.doi.org/10.3390/nano11092423.

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Monolayer MoS2 can be used for various applications such as flexible optoelectronics and electronics due to its exceptional optical and electronic properties. For these applications, large-area synthesis of high-quality monolayer MoS2 is highly desirable. However, the conventional chemical vapor deposition (CVD) method using MoO3 and S powder has shown limitations in synthesizing high-quality monolayer MoS2 over a large area on a substrate. In this study, we present a novel carbon cloth-assisted CVD method for large-area uniform synthesis of high-quality monolayer MoS2. While the conventional

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Lee, Chil Hyoung, Go Bong Choi, Eun Mi Kim, et al. "Gas Barrier Performance of Hexagonal Boron Nitride Monolayers Grown on Copper Foils with Electrochemical Polishing." Applied Sciences 11, no. 10 (2021): 4599. http://dx.doi.org/10.3390/app11104599.

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The demand for high-performance two-dimensional gas barrier materials is increasing owing to their potential for application in optoelectronic devices. These materials can help the devices maintain their properties over a long period. Therefore, in this study, we investigated the gas barrier performance of hexagonal boron nitride (h-BN) monolayers grown on copper foils via electrochemical polishing (ECP). The ECP treatment helped reduce the surface roughness of the copper foils. As a result, the nucleation density was reduced and highly crystalline h-BN monolayers were produced. The gas barrie

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25

Sudheesh, Siji, Jamil Ahmad, and Girija S. Singh. "Hysteresis of Isotherms of Mixed Monolayers of N-Octadecyl-N′-phenylthiourea and Stearic Acid at Air/Water Interface." ISRN Physical Chemistry 2012 (December 19, 2012): 1–6. http://dx.doi.org/10.5402/2012/835397.

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Surface pressure area isotherms of Langmuir monolayers formed by spreading mixed solutions of varying concentrations of N-octadecyl-N′-phenylthiourea (OPT) and octadecanoic acid or stearic acid (SA) over air-water interface are described. Examination of the hysteresis behavior and an analysis of the limiting area per molecule of the isotherms show that when the spread solution has an excess of OPT, the limiting surface area is consistent with a monolayer composed of equimolar amounts of the two components. This indicates that any excess thiourea, which on its own does not form a stable monolay

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Nadolska, Aleksandra, Dorota A. Kowalczyk, Iaroslav Lutsyk, et al. "Electrostimulation and Nanomanipulation of Two-Dimensional MoO3-x Layers Grown on Graphite." Crystals 13, no. 6 (2023): 905. http://dx.doi.org/10.3390/cryst13060905.

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Molybdenum trioxide shows many attractive properties, such as a wide electronic band gap and a high relative permittivity. Monolayers of this material are particularly important, as they offer new avenues in optoelectronic devices, e.g., to alter the properties of graphene electrodes. Nanoscale electrical characterization is essential for potential applications of monolayer molybdenum trioxide. We present a conductive atomic force microscopy study of an epitaxially grown 2D molybdenum oxide layer on a graphene-like substrate, such as highly oriented pyrolytic graphite (HOPG). Monolayers were a

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Zhang, Yuting, Xi Chen, Dan Fang, et al. "Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights." Materials 17, no. 5 (2024): 1024. http://dx.doi.org/10.3390/ma17051024.

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To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO2 gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and signif

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Rani, Rekha, and M. M. Sinha. "To study the effect of strain engineering on the band gap of BaI₂ monolayer: a first principle approach." Journal of Physics: Conference Series 2663, no. 1 (2023): 012038. http://dx.doi.org/10.1088/1742-6596/2663/1/012038.

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Abstract Inspired by the recent proposal of improving materials performance by strain engineering, first principles calculations are performed to investigate the consequences of compressive and tensile strain on the band gap of BaI2 monolayer. Pristine monolayer is discovered to be a large band gap material with a band gap of 4.06 eV. The dynamical stability of material has been confirmed by the phonon dispersion curve which includes only real phonon mode. Calculations show that the application of strain decrease the band gap of monolayer. The effect of strain has been observed at the 4%, 8%,

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Freitas, Pedro A. V., Chelo González-Martínez, and Amparo Chiralt. "Stability and Composting Behaviour of PLA–Starch Laminates Containing Active Extracts and Cellulose Fibres from Rice Straw." Polymers 16, no. 11 (2024): 1474. http://dx.doi.org/10.3390/polym16111474.

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The stability and composting behaviour of monolayers and laminates of poly (lactic acid) (PLA) and starch with and without active extracts and cellulose fibres from rice straw (RS) were evaluated. The retrogradation of the starch throughout storage (1, 5, and 10 weeks) gave rise to stiffer and less extensible monolayers with lower water vapour barrier capacity. In contrast, the PLA monolayers, with or without extract, did not show marked changes with storage. However, these changes were more attenuated in the bilayers that gained water vapour and oxygen barrier capacity during storage, maintai

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Dolzhikova, Valentina D., and Yulia G. Bogdanova. "INFUENCE OF ADSORPTION LAYERS OF POLYELECTROLYTES ON THE WETTING AND MODIFICATION OF THE POLYSTYRENE SURFACE." Lomonosov chemistry journal 64, no. 6, 2023 (2023): 549–58. http://dx.doi.org/10.55959/msu0579-9384-2-2023-64-4-549-558.

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The adsorption of cationic and anionic polyelectrolytes from aqueous solutions on the polystyrene surface was studied by quartz crystal microbalance and contact angle measurements. It is shown that, despite the multilayer nature of adsorption, only a monolayer of polyelectrolyte macromolecules is rmly retained on the polymer surface, and the polystyrene surface is hydrophilized. It is shown that with complete monolayer lling of the surface, the degree of modi cation of the polystyrene surface does not depend on the nature of the studied polyelectrolytes, and the modifying monolayers provide th

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Li, Xiaojing, Yingbo Zhang, Chenchen Liu, and Shuwei Tang. "Anchoring and Catalytic Performance of Co@C2N Monolayer for Rechargeable Li-SexSy Batteries: A First-Principles Calculations." Molecules 29, no. 22 (2024): 5264. http://dx.doi.org/10.3390/molecules29225264.

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SexSy composite cathode materials, which offer superior theoretical capacity compared to pure selenium and improved electrochemical properties relative to pure sulfur, have aroused considerable interest in recent decades on account of their applications in electric vehicles and energy storage grids. In the current work, the feasibility of a Co@C2N monolayer as a promising host candidate for the cathode material of Li-SexSy batteries has been evaluated using first-principles calculations, and particular efforts have been devoted to underscoring the anchoring mechanism and catalytic performance

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Hong, Yi-Lun, Zhibo Liu, Lei Wang, et al. "Chemical vapor deposition of layered two-dimensional MoSi2N4 materials." Science 369, no. 6504 (2020): 670–74. http://dx.doi.org/10.1126/science.abb7023.

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Identifying two-dimensional layered materials in the monolayer limit has led to discoveries of numerous new phenomena and unusual properties. We introduced elemental silicon during chemical vapor deposition growth of nonlayered molybdenum nitride to passivate its surface, which enabled the growth of centimeter-scale monolayer films of MoSi2N4. This monolayer was built up by septuple atomic layers of N-Si-N-Mo-N-Si-N, which can be viewed as a MoN2 layer sandwiched between two Si-N bilayers. This material exhibited semiconducting behavior (bandgap ~1.94 electron volts), high strength (~66 gigapa

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Han, Liu, Wang, Chen, Xie, and Yang. "Probing the Field-Effect Transistor with Monolayer MoS2 Prepared by APCVD." Nanomaterials 9, no. 9 (2019): 1209. http://dx.doi.org/10.3390/nano9091209.

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The two-dimensional materials can be used as the channel material of transistor, which can further decrease the size of transistor. In this paper, the molybdenum disulfide (MoS2) is grown on the SiO2/Si substrate by atmospheric pressure chemical vapor deposition (APCVD), and the MoS2 is systematically characterized by the high-resolution optical microscopy, Raman spectroscopy, photoluminescence spectroscopy, and the field emission scanning electron microscopy, which can confirm that the MoS2 is a monolayer. Then, the monolayer MoS2 is selected as the channel material to complete the fabricatio

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Koinig, Gerald, Nikolai Kuhn, Chiara Barretta, Karl Friedrich, and Daniel Vollprecht. "Evaluation of Improvements in the Separation of Monolayer and Multilayer Films via Measurements in Transflection and Application of Machine Learning Approaches." Polymers 14, no. 19 (2022): 3926. http://dx.doi.org/10.3390/polym14193926.

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Small plastic packaging films make up a quarter of all packaging waste generated annually in Austria. As many plastic packaging films are multilayered to give barrier properties and strength, this fraction is considered hardly recyclable and recovered thermally. Besides, they can not be separated from recyclable monolayer films using near-infrared spectroscopy in material recovery facilities. In this paper, an experimental sensor-based sorting setup is used to demonstrate the effect of adapting a near-infrared sorting rig to enable measurement in transflection. This adaptation effectively circ

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Lu, Jianming, Oleksandr Zheliuk, Qihong Chen, et al. "Full superconducting dome of strong Ising protection in gated monolayer WS2." Proceedings of the National Academy of Sciences 115, no. 14 (2018): 3551–56. http://dx.doi.org/10.1073/pnas.1716781115.

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Many recent studies show that superconductivity not only exists in atomically thin monolayers but can exhibit enhanced properties such as a higher transition temperature and a stronger critical field. Nevertheless, besides being unstable in air, the weak tunability in these intrinsically metallic monolayers has limited the exploration of monolayer superconductivity, hindering their potential in electronic applications (e.g., superconductor–semiconductor hybrid devices). Here we show that using field effect gating, we can induce superconductivity in monolayer WS2 grown by chemical vapor deposit

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OREİBİ, Idrees, and Jassim M. AL-ISSAWE. "A class of two-dimensional WSeTe monolayers under pressures with novel electronic and optical properties." Turkish Computational and Theoretical Chemistry 7, no. 2 (2023): 12–19. http://dx.doi.org/10.33435/tcandtc.1161253.

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The electronic and optical properties of the WSeTe monolayer have already been evaluated at different hydrostatic pressures up to 9 GPa using a first principles simulation based on dft. At all pressures, the material is semi-conductive and the band gap narrows. The examination of optical functions demonstrates that the WSeTe monolayer's absorption increases significantly as we travel towards the violet region as well as conductivity, making it useful in solar cells. All optical qualities increase as a result of the applied pressure. We contend that the extraordinary photovoltaic properties of

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Zhang, Hanyu, Tamara D. Koledin, Xiang Wang, et al. "Stabilizing the heavily-doped and metallic phase of MoS₂ monolayers with surface functionalization." 2D Materials 9, no. 1 (2021): 015033. http://dx.doi.org/10.1088/2053-1583/ac3f44.

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Abstract Monolayer molybdenum disulfide (MoS2) is one of the most studied two-dimensional (2D) transition metal dichalcogenides that is being investigated for various optoelectronic properties, such as catalysis, sensors, photovoltaics, and batteries. One such property that makes this material attractive is the ease in which 2D MoS2 can be converted between the semiconducting (2H) and metallic/semi-metallic (1T/1T′) phases or heavily n-type doped 2H phase with ion intercalation, strain, or excess negative charge. Using n-butyl lithium (BuLi) immersion treatments, we achieve 2H MoS2 monolayers

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Sun, Zi-Qi, Wen-Li Chang, Zi-Meng Zhang, et al. "Effect of biaxial tensile strain on the thermoelectric properties of monolayer ZrTiCO₂." Physica Scripta 99, no. 6 (2024): 065964. http://dx.doi.org/10.1088/1402-4896/ad4515.

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Abstract Using ab-initio calculation principle calculations, we investigate the effect of biaxial tensile strain on the stability and electronic properties of the two-dimensional double transition metal MXenes ZrTiCO2. The monolayer ZrTiCO2 has stability and semiconducting properties under different strain conditions. The results of thermoelectric properties under other strain conditions calculated by Boltzmann transport theory and Slack model show that biaxial tensile strain can improve the electrical transport properties of monolayer ZrTiCO2 materials and lead to the decrease of lattice ther

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Zhang, Rui, Hong Bo Li, Guo Qiang Hao, et al. "Molecular Vibration Theoretical Analysis of Two-Dimensional Photoelectric Conversion Material WSe₂." Key Engineering Materials 765 (March 2018): 16–23. http://dx.doi.org/10.4028/www.scientific.net/kem.765.16.

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Monolayer WSe2is flexible, nearly transparent and direct band-gap semiconductor with the potential to be new generation thin film photoelectric conversion materials. The molecule vibration modes of monolayer and bulk WSe2was analyzed by factor group and the phonons dispersion and vibration frequency was calculated by first-principles based on density functional theory. Furthermore, the comparison between the above calculations and experiment values of Raman shift of monolayer and bulk WSe2was made to verify the accuracy of theoretical analysis and theoretically explain the differences of monol

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Fatemi, Valla, Sanfeng Wu, Yuan Cao, et al. "Electrically tunable low-density superconductivity in a monolayer topological insulator." Science 362, no. 6417 (2018): 926–29. http://dx.doi.org/10.1126/science.aar4642.

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Turning on superconductivity in a topologically nontrivial insulator may provide a route to search for non-Abelian topological states. However, existing demonstrations of superconductor-insulator switches have involved only topologically trivial systems. Here we report reversible, in situ electrostatic on-off switching of superconductivity in the recently established quantum spin Hall insulator monolayer tungsten ditelluride (WTe2). Fabricated into a van der Waals field-effect transistor, the monolayer’s ground state can be continuously gate-tuned from the topological insulating to the superco

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Zhu, Changyan, Xin Qu, Min Zhang, et al. "Planar NiC3 as a reversible anode material with high storage capacity for lithium-ion and sodium-ion batteries." Journal of Materials Chemistry A 7, no. 21 (2019): 13356–63. http://dx.doi.org/10.1039/c9ta03494c.

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The storage capacity for Li and Na on the entirely NiC<sub>3</sub> monolayer reaches the highest value of 1698 mA h g<sup>−1</sup> among the reported 2D materials. Meanwhile, fast charge/discharge capability and low open-circuit voltage also demonstrate that the entire NiC<sub>3</sub> monolayer is a desirable anode material for LIBs and SIBs.

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Chang, Yufang, Zhijun Zhang, Li Deng, Yanzhao Wu, and Xianmin Zhang. "Ferrovalley and Quantum Anomalous Hall Effect in Janus TiTeCl Monolayer." Materials 17, no. 13 (2024): 3331. http://dx.doi.org/10.3390/ma17133331.

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Ferrovalley materials are garnering significant interest for their potential roles in advancing information processing and enhancing data storage capabilities. This study utilizes first-principles calculations to determine that the Janus monolayer TiTeCl exhibits the properties of a ferrovalley semiconductor. This material demonstrates valley polarization with a notable valley splitting of 80 meV. Additionally, the Berry curvature has been computed across the first Brillouin zone of the monolayer TiTeCl. The research also highlights that topological phase transitions ranging from ferrovalley a

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Du, Xiuzhi, and Zhaoming Huang. "The prediction of X2B6 monolayers with ultrahigh carrier mobility." Frontiers in Physics 12 (January 20, 2025). https://doi.org/10.3389/fphy.2024.1534301.

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Two-dimensional (2D) materials present novel electronic and catalytic performances, showing a promising application as nano-device. In this investigation, a family of 2D material, X2B6 (X = K, Na and Rb), is predicted with puckered crystal structure by elemental mutation method. The dynamic and thermal stability of the X2B6 monolayer is addressed. The anisotropic mechanical properties of the X2B6 monolayer is obtained by the Young’s modulus (296–406 N/m) and the Poisson’s ratio (0.36–0.35). Interestingly, the K2B6 and Rb2B6 monolayers demonstrate a metallic band structure, while the Na2B6 mono

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Parfenov, Oleg E., Dmitry V. Averyanov, Ivan S. Sokolov, et al. "Monolayer Magnetic Metal with Scalable Conductivity." Advanced Materials, December 8, 2024. https://doi.org/10.1002/adma.202412321.

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Abstract2D magnets have emerged as a class of materials highly promising for studies of quantum phenomena and applications in ultra‐compact spintronics. Current research aims at design of 2D magnets with particular functional properties. A formidable challenge is to produce metallic monolayers: the material landscape of layered magnetic systems is strongly dominated by insulators; rare metallic magnets, such as Fe3GeTe2, become insulating as they approach the monolayer limit. Here, electron transport measurements demonstrate that the recently discovered 2D magnet GdAlSi – graphene‐like AlSi la

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Li, Shujing, Yuefei Hou, Mei Zhou, Fawei Zheng, Xiaohong Shao, and Ping Zhang. "First-principles prediction of the two-dimensional intrinsic ferrovalley material CeX2 (X=F,Cl,Br)." Journal of Applied Physics 134, no. 21 (2023). http://dx.doi.org/10.1063/5.0178739.

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Two-dimensional (2D) ferrovalley semiconductor materials with intrinsic spontaneous valley polarization offer new prospects for valley electronics applications. However, there are only a limited number of known promising candidate materials, which are in urgent need of expansion. In particular, the room-temperature 2D ferrovalley materials are still lacking. In this study, we predicted novel 2D ferromagnetic CeX2 (X=Fe,Cl,Br) monolayers by using first-principles calculations. The monolayer CeX2 is a bipolar magnetic semiconductor with robust dynamical and thermal stabilities, and easy magnetiz

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Jiang, Zaifu, Jingning Zuo, Wenyuan Jin, et al. "Structural, electronic and magnetic properties of MSi₂N₄ (M = Tm, Pa, Np) monolayers." Journal of Physics D: Applied Physics, June 4, 2025. https://doi.org/10.1088/1361-6463/ade0ca.

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Abstract Recently, a new two-dimensional (2D) MoSi2N4 layered material was successful synthesized [Science 369(2020)670], attracting significant attention from the research community. Follow up with this work, we have successfully predicted other three stable MSi2N4 (M=Tm, Pa, Np) monolayers in 2D MA2Z4 family using the CALYPSO structural prediction method combined with first-principles calculations. The energy band structure calculations show that the TmSi2N4 monolayer is a ferromagnetic semimetal, and the PaSi2N4 monolayer is a ferromagnetic metal. In contrast, NpSi2N4 monolayer is a ferroma

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Nayamadi Mahmoodabadi, A., M. Modarresi, and A. Mogulkoc. "Atomic fingerprints for high throughput screening of 2D monolayers." Applied Physics Letters 125, no. 19 (2024). http://dx.doi.org/10.1063/5.0226435.

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In materials science, artificial intelligence is used to create machine learning models to predict material properties and discover different compounds. An atomic fingerprint is designed to reflect the structure and atomic features of 2D monolayer crystals. A neural network-based model is trained using fingerprints and the computational 2D materials database to predict 2D monolayers. The model predicted the formation energies of crystalline compounds, including some previously unexplored monolayers, which could be potential candidates for future technologies.

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Liu, Zhibo, Lei Wang, Yi-Lun Hong, Xing-Qiu Chen, Hui-Ming Cheng, and Wencai Ren. "Two-dimensional superconducting MoSi2N4(MoN)4n homologous compounds." National Science Review, November 28, 2022. http://dx.doi.org/10.1093/nsr/nwac273.

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Abstract The number and stacking order of layers are two important degrees of freedom to modulate the properties of 2D van der Waals (vdW) materials. However, the layers’ structures are essentially limited to the known layered 3D vdW materials. Recently, a new 2D vdW material MoSi2N4 without known 3D counterparts was synthesized by passivating the surface dangling bonds of nonlayered 2D molybdenum nitride with elemental silicon, whose monolayer can be viewed as a monolayer MoN (-N-Mo-N-) sandwiched between two Si-N layers. This unique sandwich structure endows MoSi2N4 monolayer with many fasci

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Song, Hong-Yue, Ying Guo, Dandan Liu та Meng Li. "First-principles study of the electron and phonon transport properties in monolayer boron monosulﬁde". Journal of Physics D: Applied Physics, 29 жовтня 2024. http://dx.doi.org/10.1088/1361-6463/ad8c54.

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Abstract Motivated by the excellent electronic properties of theoretical proposed monolayer boron monosulfides (BS) binary materials, which belongs to a light-element member of group IIIA chalcogenides family, we have investigated the electron and phonon transport properties of three monolayer phases of BS ($\alpha$, $\beta$ and $\gamma$) using first-principles and Boltzmann transport theory method. The calculated electronic structures show that $\alpha$- and $\beta$-BS are semiconductors with indirect bandgaps of 4.01 eV and 3.87 eV, respectively, whereas the $\gamma$-BS is a semiconductor wi

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Kindra, Karan, and Ranber Singh. "Magnetism in two dimensional CoX$_2$ (X=S, Se, Te), from monolayer to bulk layered structures." Canadian Journal of Physics, July 31, 2024. http://dx.doi.org/10.1139/cjp-2024-0049.

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We investigate spin-polarized electronic structures of CoX$_2$ (X=S, Se, Te) monolayers using the density functional theory. We find that CoS$_2$ and CoSe$_2$ monolayers are metallic ferromagnetic materials, whereas CoTe$_2$ monolayer is non-magnetic metallic material. The 3D bulk layered crystalline structures of CoX$_2$ (X=S, Se, Te) are found to be non-magnetic metals in our calculations. In addition to the major contributions due to the $d$ orbitals of Co atoms, there is also contribution from the $p$ orbitals of chalcogen X atoms to the magnetism in CoX$_2$. The crystal field spliting and

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