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Journal articles on the topic 'Silicène'

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Published: 25 May 2024

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Denis, Pablo A. "Stacked functionalized silicene: a powerful system to adjust the electronic structure of silicene." Physical Chemistry Chemical Physics 17, no. 7 (2015): 5393–402. http://dx.doi.org/10.1039/c4cp05331a.

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Shrestha, Prajwal, and Nurapathi Panth. "Adsorption of Hydrogen Molecules in Nickel Decorated Silicene." Himalayan Journal of Science and Technology 7, no. 1 (2023): 18–25. http://dx.doi.org/10.3126/hijost.v7i1.61165.

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First-principles simulations based on density functional theory (DFT) have been used to study the structural, electronic and magnetic properties of pristine and Ni decorated silicene sheets. Generalized Gradient Approximation (GGA) based exchange correlation functionals are used under software package Quantum ESPRESSO (QE), 6.5 versions. We have reconstructed the optimized unit cell of silicene, which has a face centered cubic (fcc) structure with two silicon atoms having lattice parameters a = b = 3.8 Å. The distance between two nearest silicene monolayers is found to be 20.5 Å which is large enough to neglect the interlayer interactions between 4×4 supercells of silicene monolayers. The atoms in the prepared supercell are fully relaxed under Bloyden-Fletcher-Goldfarb-Shanno (BFGS) scheme prior to the self-consistent, band structure and density of state (DoS) calculations. The pristine silicene is semi-metallic in nature possessing a Dirac-cone as in graphene. The h-site adsorption is found to be the most stable adsorption site of nickel in silicene with the binding energy of 4.69 eV. The addition of nickel atom completely distorts the hexagonal structure of silicene destroying the Dirac cone and the system becomes slightly insulating from its semi-metallic nature. We then construct a 4×4 nickel dimer silicene which further destroys the hexagonal silicene structure with further opening of the band gap. The charge transfer analysis in the Ni decorated systems shows the charge transfers of 0.163e and 0.294e in Ni adatom silicene and Ni dimer silicene respectively showing that the nickel atoms are adsorbed by weak van der Waals forces in both of the systems. We then proceed to hydrogen molecule adsorption in these prepared 4×4 silicene systems: pristine, Ni adatom and Ni dimer silicene systems. The adsorption energy of hydrogen in the Ni adatom silicene is found to be the largest making it the most effective system for hydrogen storage.

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Galashev, Alexander, and Alexey Vorob'ev. "An Ab Initio Study of Lithization of Two-Dimensional Silicon–Carbon Anode Material for Lithium-Ion Batteries." Materials 14, no. 21 (2021): 6649. http://dx.doi.org/10.3390/ma14216649.

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This work is devoted to a first-principles study of changes in the structural, energetic, and electronic properties of silicene anodes during their lithium filling. Anodes were presented by silicene on carbon substrate and free-standing silicene. The ratio of the amount of lithium to silicon varied in the range from 0.06 to 1.125 for silicene on bilayer graphene and from 0.06 to 2.375 for free-standing silicene. It is shown that the carbon substrate reduces the stability of the silicene sheet. Silicene begins to degrade when the ratio of lithium to silicon (NLi/NSi) exceeds ~0.87, and at NLi/NSi = 0.938, lithium penetrates into the space between the silicene sheet and the carbon substrate. At certain values of the Li/Si ratio in the silicene sheet, five- and seven-membered rings of Si atoms can be formed on the carbon substrate. The presence of two-layer graphene imparts conductive properties to the anode. These properties can periodically disappear during the adsorption of lithium in the absence of a carbon substrate. Free-standing silicene adsorbed by lithium loses its stability at NLi/NSi = 1.375.

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Wella, Sasfan Arman, Irfan Dwi Aditya, Triati Dewi Kencana Wungu, and Suprijadi. "Density Functional Theory (DFT) Study: Electronic Properties of Silicene under Uniaxial Strain as H₂S Gas Sensor." Key Engineering Materials 675-676 (January 2016): 15–18. http://dx.doi.org/10.4028/www.scientific.net/kem.675-676.15.

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First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.

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Du, Yi, Jincheng Zhuang, Jiaou Wang, et al. "Quasi-freestanding epitaxial silicene on Ag(111) by oxygen intercalation." Science Advances 2, no. 7 (2016): e1600067. http://dx.doi.org/10.1126/sciadv.1600067.

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Silicene is a monolayer allotrope of silicon atoms arranged in a honeycomb structure with massless Dirac fermion characteristics similar to graphene. It merits development of silicon-based multifunctional nanoelectronic and spintronic devices operated at room temperature because of strong spin-orbit coupling. Nevertheless, until now, silicene could only be epitaxially grown on conductive substrates. The strong silicene-substrate interaction may depress its superior electronic properties. We report a quasi-freestanding silicene layer that has been successfully obtained through oxidization of bilayer silicene on the Ag(111) surface. The oxygen atoms intercalate into the underlayer of silicene, resulting in isolation of the top layer of silicene from the substrate. In consequence, the top layer of silicene exhibits the signature of a 1 × 1 honeycomb lattice and hosts massless Dirac fermions because of much less interaction with the substrate. Furthermore, the oxidized silicon buffer layer is expected to serve as an ideal dielectric layer for electric gating in electronic devices. These findings are relevant for the future design and application of silicene-based nanoelectronic and spintronic devices.

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Feng, Ya, Defa Liu, Baojie Feng, et al. "Direct evidence of interaction-induced Dirac cones in a monolayer silicene/Ag(111) system." Proceedings of the National Academy of Sciences 113, no. 51 (2016): 14656–61. http://dx.doi.org/10.1073/pnas.1613434114.

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Silicene, analogous to graphene, is a one-atom-thick 2D crystal of silicon, which is expected to share many of the remarkable properties of graphene. The buckled honeycomb structure of silicene, along with enhanced spin-orbit coupling, endows silicene with considerable advantages over graphene in that the spin-split states in silicene are tunable with external fields. Although the low-energy Dirac cone states lie at the heart of all novel quantum phenomena in a pristine sheet of silicene, a hotly debated question is whether these key states can survive when silicene is grown or supported on a substrate. Here we report our direct observation of Dirac cones in monolayer silicene grown on a Ag(111) substrate. By performing angle-resolved photoemission measurements on silicene(3 × 3)/Ag(111), we reveal the presence of six pairs of Dirac cones located on the edges of the first Brillouin zone of Ag(111), which is in sharp contrast to the expected six Dirac cones centered at the K points of the primary silicene(1 × 1) Brillouin zone. Our analysis shows clearly that the unusual Dirac cone structure we have observed is not tied to pristine silicene alone but originates from the combined effects of silicene(3 × 3) and the Ag(111) substrate. Our study thus identifies the case of a unique type of Dirac cone generated through the interaction of two different constituents. The observation of Dirac cones in silicene/Ag(111) opens a unique materials platform for investigating unusual quantum phenomena and for applications based on 2D silicon systems.

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Chuan, Mu Wen, Kien Liong Wong, Afiq Hamzah, et al. "2D Honeycomb Silicon: A Review on Theoretical Advances for Silicene Field-Effect Transistors." Current Nanoscience 16, no. 4 (2020): 595–607. http://dx.doi.org/10.2174/1573413715666190709120019.

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Catalysed by the success of mechanical exfoliated free-standing graphene, two dimensional (2D) semiconductor materials are successively an active area of research. Silicene is a monolayer of silicon (Si) atoms with a low-buckled honeycomb lattice possessing a Dirac cone and massless fermions in the band structure. Another advantage of silicene is its compatibility with the Silicon wafer fabrication technology. To effectively apply this 2D material in the semiconductor industry, it is important to carry out theoretical studies before proceeding to the next step. In this paper, an overview of silicene and silicene nanoribbons (SiNRs) is described. After that, the theoretical studies to engineer the bandgap of silicene are reviewed. Recent theoretical advancement on the applications of silicene for various field-effect transistor (FET) structures is also discussed. Theoretical studies of silicene have shown promising results for their application as FETs and the efforts to study the performance of bandgap-engineered silicene FET should continue to improve the device performance.

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Motamedi, Mohsen. "A space structural mechanics model of silicene." Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanomaterials, Nanoengineering and Nanosystems 234, no. 1-2 (2020): 3–10. http://dx.doi.org/10.1177/2397791420905237.

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The two-dimensional nanostructures such as graphene, silicene, germanene, and stanene have attracted a lot of attention in recent years. Many studies have been done on graphene, but other two-dimensional structures have not yet been studied extensively. In this work, a molecular dynamics simulation of silicene was done and stress–strain curve of silicene was obtained. Then, the mechanical properties of silicene were investigated using the proposed structural molecular mechanics method. First, using the relations governing the force field and the Lifson–Wershel potential function and structural mechanics relations, the coefficients for the BEAM elements was determined, and a structural mechanics model for silicene was proposed. Then, a silicene sheet with 65 Å × 65 Å was modeled, and Young’s modulus of silicene was obtained. In addition, the natural frequencies and mode shapes of silicene were calculated using finite element method. The results are in good agreement with reports by other papers.

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Galashev, Alexander, and Alexey Vorob’ev. "Electronic Properties and Structure of Silicene on Cu and Ni Substrates." Materials 15, no. 11 (2022): 3863. http://dx.doi.org/10.3390/ma15113863.

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Silicene, together with copper or nickel, is the main component of electrodes for solar cells, lithium-ion batteries (LIB) and new-generation supercapacitors. The aim of this work was to study the electronic properties and geometric structure of “silicene–Ni” and “silicene–Cu” systems intended for use as LIB electrodes. The densities of electronic states, band structures, adhesion energies and interatomic distances in the silicene–(Cu, Ni) systems were determined by ab initio calculations. Silicene on a copper substrate exhibited temperature stability in the temperature range from 200 to 800 K, while on a nickel substrate, the structure of silicene was rearranged. Adsorption energies and bond lengths in the “silicene–Cu” system were calculated in the range of Li/Si ratios from 0.125 to 0.5. The formation of the Li2 isomer during the adsorption of lithium in a ratio to silicon of 0.375 and 0.5 was observed. Silicene was found to remain stable when placed on a copper substrate coated with a single layer of nickel. The charge redistribution caused by the addition of a nickel intermediate layer between silicene and a copper substrate was studied.

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Galashev, Alexander Y., and Alexey S. Vorob’ev. "Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping." International Journal of Molecular Sciences 24, no. 3 (2023): 2864. http://dx.doi.org/10.3390/ijms24032864.

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In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene.

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Grazianetti, Carlo, and Alessandro Molle. "Engineering Epitaxial Silicene on Functional Substrates for Nanotechnology." Research 2019 (September 12, 2019): 1–8. http://dx.doi.org/10.34133/2019/8494606.

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Two-dimensional materials are today a solid reality in condensed matter physics due to the disruptive discoveries about graphene. The class of the X-enes, namely, graphene-like single element artificial crystals, is quickly emerging driven by the high-momentum generated by silicene. Silicene, in addition to the graphene properties, shows up incidentally at the end of Moore’s law debate in the electronic era. Indeed, silicene occurs as the crafted shrunk version of silicon long yearned by device manufacturers to improve the performances of their chips. Despite the periodic table kinship with graphene, silicene and the X-enes must deal with the twofold problem of their metastable nature, i.e., the stabilization on a substrate and out of vacuum environment. Synthesis on different substrates and deep characterization through electronic and optical techniques of silicene in the early days have been now following by the tentative steps towards reliable integration of silicene into devices. Here, we review three paradigmatic cases of silicene grown by molecular beam epitaxy showing three different possible applications, aiming at extending the exploitation of silicene out of the nanoelectronics field and thus keeping silicon a key player in nanotechnology, just in a thinner fashion.

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Galashev, A. Y. "Computer development of silicene anodes for lithium-ion batteries: A review." Electrochemical Materials and Technologies 1, no. 1 (2022): 20221005. http://dx.doi.org/10.15826/elmattech.2022.1.005.

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Lithium-ion batteries (LIB) have many advantages, the main ones being high energy density, long service life, small size, and low environmental pollution. This review is devoted to further development of LIBs based on quantum mechanical calculations in order to use them for energy storage in the future. Energetically favorite places occupied by lithium atoms on silicene are found. Lithium filling of free-standing two-layer silicene and single-layer silicene on graphene was studied. The geometric, energy, charging characteristics, as well as the open circuit voltage are determined. The effect of metallic (Al, Cu, Ni, Ag and Au) and non-metallic (C, SiC and BN) substrates on the geometric, energy and electronic properties of silicene has been studied. The effect of an intermediate nickel layer on the characteristics of the "silicene on a multilayer copper substrate" system has been studied. The effect of nuclear transmutation doping (NTD) of the silicene/graphite system with phosphorus on the density of electronic states of one- and two-layer silicene has been determined. Promising applications for silicene and the advantages of its use as an anode in a lithium-ion battery are discussed.

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Galashev, Alexander, Ksenia Ivanichkina, Konstantin Katin, and Mikhail Maslov. "Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping." Computation 7, no. 4 (2019): 60. http://dx.doi.org/10.3390/computation7040060.

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Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates.

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Trường Đại học Sư phạm Kĩ thuật Vĩnh Long, Lê Thị Thuý My, Quốc Duy Hồ, Ca Nguyễn Anh Khoa Ca, Trương Quốc Tuấn Trương, Anh Quân Trương та Anh Huy Huỳnh. "Nghiên cứu cấu trúc điện tử của dãy penta-silicene đơn lớp bằng phương pháp phiếm hàm mật độ dựa trên liên kết mạnh". Can Tho University Journal of Science 59, Education in the Mekong Delta (2023): 77–85. http://dx.doi.org/10.22144/ctu.jvn.2023.095.

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Lý thuyết phiếm hàm mật độ dựa trên liên kết mạnh (DFTB) được sử dụng để nghiên cứu cấu trúc điện tử của dãy penta-silicene với độ rộng dãy khác nhau. Dãy penta-silicene tạo ra bằng cách cắt từ màng penta-silicene sau khi hồi phục, bốn loại biên thu được gồm: răng cưa (SS), zigzag - zigzag (ZZ), armchair - armchair (AA), zigzag - armchair (ZA). Tuy nhiên, penta–silicene không ổn định. Sự ổn định động học của penta –silicene được khôi phục lại bằng cách gắn Hidro lên bề mặt. Qua kết quả tính toán năng lượng biên, việc hình thành dãy penta-silicene từ màng 2D là khả thi. Thêm vào đó, dựa trên tính toán năng lượng liên kết, dạng biên SS có cấu trúc ổn định nhất. Cấu trúc điện tử của penta –silicene cũng được nghiên cứu, kết quả là tìm thấy được tất cả dạng biên đều tồn tại vùng cấm và khi độ rộng dãy tăng lên thì độ rộng vùng cấm giảm.

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Галашев, А. Е., та А. С. Воробьев. "Электронные свойства пленок силицена, подвергнутых нейтронному легированию". Физика и техника полупроводников 54, № 6 (2020): 533. http://dx.doi.org/10.21883/ftp.2020.06.49392.9252.

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Abstract The radiation doping of single-crystal silicon with phosphorus retains the structure of the sample, reduces internal stresses, and increases the lifetime of minority charge carriers. The study is concerned with the effect of phosphorus additives on the electronic properties of silicene. The electron density-of-states spectra of a phosphorus-doped single layer and 2 × 2 bilayer silicene on a graphite substrate are calculated by the quantum-mechanical method. The carbon substrate imparts semiconductor properties to silicene due to p – p hybridization. Doping with phosphorus can retain or modify the metal properties gained by silicene. The position of phosphorus dopant atoms in silicene influences the semiconductor–conductor transition. The theoretical specific capacity of a phosphorus-doped silicene electrode decreases, and the electrode becomes less efficient for application in lithium-ion batteries. However, the increase in the conductivity is favorable for use of this material in solar cells.

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Kandemir, Ali, Fadil Iyikanat, Cihan Bacaksiz та Hasan Sahin. "α-Silicene as oxidation-resistant ultra-thin coating material". Beilstein Journal of Nanotechnology 8 (31 серпня 2017): 1808–14. http://dx.doi.org/10.3762/bjnano.8.182.

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By performing density functional theory (DFT)-based calculations, the performance of α-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite reactive against O atoms and O2 molecules. It is known that when single-layer silicene is formed on the Ag(111) surface, the 3 × 3-reconstructed phase, α-silicene, is the ground state. Our investigation reveals that as a coating layer, α-silicene (i) strongly absorbs single O atoms and (ii) absorbs O2 molecules by breaking the strong O–O bond. (iii) Even the hollow sites, which are found to be most favorable penetration path for oxygens, serves as high-energy oxidation barrier, and (iv) α-silicene becomes more protective and less permeable in the presence of absorbed O atom. It appears that single-layer silicene is a quite promising material for ultra-thin oxidation-protective coating applications.

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Fukaya, Yuki, Izumi Mochizuki, Masaki Maekawa, et al. "Structure determination of two-dimensional atomic sheet of silicene using TRHEPD." Acta Crystallographica Section A Foundations and Advances 70, a1 (2014): C1605. http://dx.doi.org/10.1107/s2053273314083946.

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This study reports determination of the atomic coordinates of a two-dimensional atomic sheet, silicene, by using total reflection high-energy positron diffraction (TRHEPD) [1]. TRHEPD method, formerly called as RHEPD, is a surface-sensitive tool owing to the total reflection of positrons. Since the sign of the potential energy for positrons in crystals is positive, opposite to that for the electrons, the positron beam at a grazing incidence are totally reflected at a crystal surface. The penetration depth of the positron beam in the total reflection region is estimated to be approximately a few Å, which corresponds to the thickness of 1-2 atomic layers. Thus, the positron beam selectively sees the topmost surface layer and hence the TRHEPD method is very useful for structure determinations of crystal surface and two-dimensional atomic sheet on the substrate. Silicene is a two-dimensional atomic sheet of silicon. Since the silicene has an intriguing property such as a Dirac cone like a graphene, it attracts increasing attention as a candidate for future devices. Recently, the synthesis of silicene on a Ag(111) surface was successfully performed [2]. Although the atomic coordinates of the silicene in this system was theoretically calculated, they were not confirmed experimentally. It is very important to experimentally determine the magnitude of the buckling in silicene and the spacing between the bottom of the silicene and the substrate because the dispersion of the Dirac cone is closely related to these structure parameters. We thus investigated the atomic positions of the silicene on the Ag(111) surface using the TRHEPD [3]. From the rocking curve analysis based on the dynamical diffraction theory of positrons (see figure), the existence of the buckling (0.83 Å) in silicene was verified experimentally. Moreover, the spacing between the silicene and the substrate was determined as 2.17 Å. The structural difference with the graphene will be also discussed.

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Song, Gen Zong, and Lin Zhang. "The Tight-Binding Calculation Research of the Silicene Structure." Key Engineering Materials 727 (January 2017): 289–93. http://dx.doi.org/10.4028/www.scientific.net/kem.727.289.

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Silicene is a single atomic layer of silicon thin film structure, its structure is similar to the graphene, the hexagonal lattice structure with pleats. In recent years it has aroused widespread concern because of its unique physical properties. In this paper, use the tight-binding method (DFTB) of density functional theory calculation of the variation of silicene structure and structural changes in the bond lengths and bond angles. The results show that for small sized silicene its structure is unstable and relatively large changes. With the increase of the size of silicene, the structure tends to be stable and some structures appear symmetric. When the difference between the X coordinate values of the left and right borders silicene initial structure reaches 38 Å, the structure is completely symmetrical on both sides.

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Rahman, Md Sazzadur, Rokaia Laizu Naima, Khatuna Jannatun Shetu, et al. "Silicene Quantum Capacitance Dependent Frequency Readout to a Label-Free Detection of DNA Hybridization— A Simulation Analysis." Biosensors 11, no. 6 (2021): 178. http://dx.doi.org/10.3390/bios11060178.

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The use of deoxyribonucleic acid (DNA) hybridization to detect disease-related gene expression is a valuable diagnostic tool. An ion-sensitive field-effect transistor (ISFET) with a graphene layer has been utilized for detecting DNA hybridization. Silicene is a two-dimensional silicon allotrope with structural properties similar to graphene. Thus, it has recently experienced intensive scientific research interest due to its unique electrical, mechanical, and sensing characteristics. In this paper, we proposed an ISFET structure with silicene and electrolyte layers for the label-free detection of DNA hybridization. When DNA hybridization occurs, it changes the ion concentration in the surface layer of the silicene and the pH level of the electrolyte solution. The process also changes the quantum capacitance of the silicene layer and the electrical properties of the ISFET device. The quantum capacitance and the corresponding resonant frequency readout of the silicene and graphene are compared. The performance evaluation found that the changes in quantum capacitance, resonant frequency, and tuning ratio indicate that the sensitivity of silicene is much more effective than graphene.

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Krawiec, Mariusz, Agnieszka Stępniak-Dybala, Andrzej Bobyk, and Ryszard Zdyb. "Magnetism in Au-Supported Planar Silicene." Nanomaterials 11, no. 10 (2021): 2568. http://dx.doi.org/10.3390/nano11102568.

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The adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene have been studied by means of first-principles density functional theory calculations. The structural, energetic and magnetic properties have been analyzed. Both dopants favor the same atomic configurations with rather strong binding energies and noticeable charge transfer. The adsorption of Fe and Co atoms do not alter the magnetic properties of Au-supported planar silicene, unless a full layer of adsorbate is completed. In the case of substituted system only Fe is able to produce magnetic ground state. The Fe-doped Au-supported planar silicene is a ferromagnetic structure with local antiferromagnetic ordering. The present study is the very first and promising attempt towards ferromagnetic epitaxial planar silicene and points to the importance of the substrate in structural and magnetic properties of silicene.

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Qian, Chen, and Jiugen Wang. "Dodecagonal quasicrystal silicene: preparation, mechanical property, and friction behaviour." Physical Chemistry Chemical Physics 22, no. 1 (2020): 74–81. http://dx.doi.org/10.1039/c9cp03757h.

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Li, Jinyu, Chunlei Zhao, Wei Li, Qingying Ren, Jie Xu, and Wei Xu. "First-principles study of gas molecule adsorption on Ga-doped silicene." Physica Scripta 98, no. 11 (2023): 115408. http://dx.doi.org/10.1088/1402-4896/acff93.

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Abstract In this paper, based on first-principles calculations, the geometric structure and electronic properties of intrinsic silicene and metal element Ga doped silicene were studied, and three harmful gases CO, SO2 and NH3 gas molecules and H2O molecules were analyzed in two adsorption properties on the surface of two material. For each gas molecule, the optimal adsorption site was tried and determined, and parameters such as adsorption distance, adsorption energy, transfer charge, recovery time, and density of states were calculated to understand the adsorption mechanism. It was found that the adsorption capacity of the selected gas molecules on intrinsic silicene was weak except for NH3. While Ga doped silicene is a relatively stable structure, the adsorption energies of CO, SO2 and NH3 gas molecules on its surface increase in different degrees, the adsorption energies are −0.51 eV, −0.82 eV and −0.73 eV, but no adsorption to H2O. The results show that the doping of Ga atoms improves the adsorption performance of silicene materials, and is less affected by the humidity in the air in practical applications, which provides a theoretical reference for the gas-sensing properties of Ga doped silicene materials.

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Jaroch, Tomasz, and Ryszard Zdyb. "Temperature-Dependent Growth and Evolution of Silicene on Au Ultrathin Films—LEEM and LEED Studies." Materials 15, no. 4 (2022): 1610. http://dx.doi.org/10.3390/ma15041610.

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The formation and evolution of silicene on ultrathin Au films have been investigated with low energy electron microscopy and diffraction. Careful control of the annealing rate and temperature of Au films epitaxially grown on the Si(111) surface allows for the preparation of a large scale, of the order of cm2, silicene sheets. Depending on the final temperature, three stages of silicene evolution can be distinguished: (i) the growth of the low buckled phase, (ii) the formation of a layered heterostructure of the low buckled and planar phases of silicene and (iii) the gradual destruction of the silicene. Each stage is characterized by its unique surface morphology and characteristic diffraction patterns. The present study gives an overview of structures formed on the surface of ultrathin Au films and morphology changes between room temperature and the temperature at which the formation of Au droplets on the Si(111) surface occurs.

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Suresha, Kasala. "Phonon Drag Thermopower in Silicene in Equipartition Regime at Room Temperature." International Journal for Research in Applied Science and Engineering Technology 9, no. 11 (2021): 399–403. http://dx.doi.org/10.22214/ijraset.2021.38818.

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Abstract: Similar to graphene, zero band gap limits the application of Silicene in nanoelectronics despite of its high carrier mobility. In this article we calculate the contribution of electron-phonon interaction to thermoelectric effects in silicene. One considers the case of free standing silicene taking into account interaction with intrinsic acoustic phonons. The temperature considered here is at room temperature. We noticed that the contribution to thermoelectromotive force due to electron drag by phonons is determined by the Fermi energy. The explicit temperature dependence of the contribution to thermoelectromotive force deriving from by phonons is weak in contrast to that due to diffusion, which is directly proportional to temperature. Thus a theoretical limit has been established for a possible increase of the thermoelectromotive force through electron drag by the intrinsic phonons of silicene. Keywords: Phonon-drag thermopower, electron-diffusion thermopower, silicene, fermi energy, zero band gap

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Das, D. K., and Jit Sarkar. "Unaffected electrical resistance with change of sample sizes: A theoretical study on some electrical parameters of silicene." Modern Physics Letters B 33, no. 02 (2019): 1950010. http://dx.doi.org/10.1142/s0217984919500106.

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Silicene, the honeycomb 2D structured silicon, is addressed as cousin of graphene, by many researchers. Its unique properties draw the attention of researchers round the globe. Electrical properties of silicene are also reported by other researchers. In this paper, we estimate electrical resistivity, electrical conductivity and Lorenz number for silicene within the temperature range from 100 K to 500 K. Variation of these parameters with respect to sample size is also reported. The novelty of our work is that till now the Lorenz number and variation of electrical properties within this wide temperature range of 100–500 K for silicene have not yet been reported. We also observed that with variation of sample sizes electrical resistance of silicene sheet remains unaffected whereas the other electrical properties vary. This is due to tunneling effect of semiconductors, which is due to uneven distribution of atoms (buckled structure) in planes.

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De Padova, Paola, Amanda Generosi, Barbara Paci, et al. "New Findings on Multilayer Silicene on Si(111)√3×√3R30°–Ag Template." Materials 12, no. 14 (2019): 2258. http://dx.doi.org/10.3390/ma12142258.

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We report new findings on multilayer silicene grown on Si(111)√3 × √3 R30°–Ag template, after the recent first compelling experimental evidence of its synthesis. Low-energy electron diffraction, reflection high-energy electron diffraction, and energy-dispersive grazing incidence X-ray diffraction measurements were performed to show up the fingerprints of √3 × √3 multilayer silicene. Angle-resolved photoemission spectroscopy displayed new features in the second surface Brillouin zone, attributed to the multilayer silicene on Si(111)√3 × √3 R30°–Ag. Band-structure dispersion theoretical calculations performed on a model of three honeycomb stacked layers, silicene grown on Si(111)√3 × √3 R30°-Ag surface confirm the experimental results.

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Das, D. K., and Jit Sarkar. "Multiscale modeling of thermal properties of silicene using molecular dynamics." Modern Physics Letters B 32, no. 27 (2018): 1850331. http://dx.doi.org/10.1142/s0217984918503311.

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Silicene sheet is prepared by atomistic multiscale modeling using molecular dynamics (MD) simulations to evaluate thermal properties of silicene at different temperatures and variable sample sizes. In this paper, by MD simulation study, we have estimated coefficient of linear and surface expansion between a temperature range from 318 K to 398 K, specific heat at constant volume and pressure, melting point, heat of fusion and thermal conductivity of silicene at different sample sizes by both equilibrium molecular dynamics (EMD) and non-equilibrium molecular dynamics (NEMD) approaches. The presented multiscale modeling approaches could guide experimental studies to design silicene sheet with required thermal properties for operation under specific conditions.

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Galashev, Alexander Y. "Molecular dynamic study of the applicability of silicene lithium ion battery anodes: A review." Electrochemical Materials and Technologies 2, no. 1 (2023): 20232012. http://dx.doi.org/10.15826/elmattech.2023.2.012.

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Lithium-ion batteries (LIBs) are the main energy storage devices that have found wide application in the electrical, electronics, automotive and even aerospace industries. In practical applications, silicene has been put forward as an active anode material for LIBs. This is facilitated by its high theoretical capacitance, strength, and small volume change during lithiation. Thin-film materials containing two-layer silicene and intended for use in the LIB anode have been studied by the method of classical molecular dynamics. Among the important characteristics obtained is the fillability of the silicene anode (under the influence of an electric field), which was determined depending on the type of vacancy defects in silicene and the type of substrate used. Both metallic (Ag, Ni, Cu, Al) and non-metallic (graphite, silicon carbide) substrates are considered. The behavior of the self-diffusion coefficient of intercalated lithium atoms in a silicene channel as it is filled has been studied. Based on the construction of Voronoi polyhedra, the packing of lithium atoms and the state of the walls in the channel has been studied in detail. The change in the shape of silicene sheets, as well as the stresses in them caused by lithium intercalation, are analyzed. It has been established that two-layer silicene with monovacancies on a nickel substrate is the most optimum variant of the anode material. The results of this work may be useful in the development of new anode materials for new generation LIBs.

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Botari, Tiago, Eric Perim, P. A. S. Autreto, Ricardo Paupitz, and Douglas S. Galvao. "Mechanical Properties and Fracture Dynamics of Silicene Membranes." MRS Proceedings 1549 (2013): 99–107. http://dx.doi.org/10.1557/opl.2013.1055.

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ABSTRACTThe advent of graphene created a new era in materials science. Graphene is a two-dimensional planar honeycomb array of carbon atoms in sp2-hybridized states. A natural question is whether other elements of the IV-group of the periodic table (such as silicon and germanium), could also form graphene-like structures. Structurally, the silicon equivalent to graphene is called silicene. Silicene was theoretically predicted in 1994 and recently experimentally realized by different groups. Similarly to graphene, silicene exhibits electronic and mechanical properties that can be exploited to nanoelectronics applications.In this work we have investigated, through fully atomistic molecular dynamics (MD) simulations, the mechanical properties of single-layer silicene under mechanical strain. These simulations were carried out using a reactive force field (ReaxFF), as implemented in the LAMMPS code. We have calculated the elastic properties and the fracture patterns.Our results show that the dynamics of the whole fracturing processes of silicene present some similarities with that of graphene as well as some unique features.

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Terada, Tsukasa, Takafumi Ishibe, Eiichi Kobayashi, Kazunori Sato, and Yoshiaki Nakamura. "The effect of interdiffusion during formation of epitaxial Ca intercalated layered silicene film on its thermoelectric power factor." Japanese Journal of Applied Physics 62, SD (2022): SD1004. http://dx.doi.org/10.35848/1347-4065/aca258.

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Abstract Deformation of silicene buckled structure attracts great interest for the possibility of ultrahigh thermoelectric power factor. Therefore, the control method of silicene buckled structure is needed. Here, we developed the method to control composition ratio in epitaxial Ca intercalated layered silicene (CaSi2) film formed by solid phase epitaxy through an atomic interdiffusion between Ca films and Si substrate because of the possible existence of the relation between silicene buckled structure in CaSi2 film and the composition ratio. The interdiffusion is controlled by introducing hydrogen-terminated layer as an interface layer between Ca and Si substrate, resulting in the control of the composition ratio in CaSi2 film. Moreover, we find that the CaSi2 films with different composition ratio exhibit different thermoelectric power factors. This study reveals that introducing the interface layer for interdiffusion control is an effective way to control the composition ratio and to form metastable high-buckled silicene with high power factor.

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Zhang, Wei-Bing, Zhi-Bo Song, and Liu-Ming Dou. "The tunable electronic structure and mechanical properties of halogenated silicene: a first-principles study." Journal of Materials Chemistry C 3, no. 13 (2015): 3087–94. http://dx.doi.org/10.1039/c4tc02758b.

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Tokmachev, Andrey M., Dmitry V. Averyanov, Igor A. Karateev, et al. "Magnetically intercalated multilayer silicene." EPJ Web of Conferences 185 (2018): 01010. http://dx.doi.org/10.1051/epjconf/201818501010.

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Silicene, a Si-based analogue of graphene, is predicted to exhibit topological electronic phases with exotic properties capable to revolutionize electronics. In particular, the silicene structure is highly advantageous for spintronics. However, lack of synthetic routes to free-standing and magnetically functionalized silicene compounds prevents experimental corroboration of the predictions. Here we synthesize EuSi2, multilayer silicene intercalated with inherently magnetic Eu atoms, on SrSi2/Si(001) templates. The resulting films are formed by crystallites of two mutually orthogonal orientations. The structure is firmly established with electron diffraction, X-ray diffraction and electron microscopy. The compound EuSi2 exhibits non-trivial magnetic and transport properties. The data are compared with those for EuSi2 films grown on SrSi2/Si(111) templates.

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Jiang, Q. G., W. C. Wu, J. F. Zhang, Z. M. Ao, Y. P. Wu, and H. J. Huang. "Defections induced hydrogenation of silicene: a density functional theory calculation study." RSC Advances 6, no. 74 (2016): 69861–68. http://dx.doi.org/10.1039/c6ra11885b.

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Chibisova, Mary A., and Andrey N. Chibisov. "The Effect of Nitrogen Doping on the Elastic Properties of Silicene." Solid State Phenomena 245 (October 2015): 14–18. http://dx.doi.org/10.4028/www.scientific.net/ssp.245.14.

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This paper deals with the elastic properties of pure and nitrogen-doped silicene using density functional theory. During the compression (tension) from –2 to 2 GPa of pure and nitrogen-doped silicene, the corresponding values for the bulk modulus are obtained. It is found that the doping of the silicene structure with nitrogen has practically no effect on the value of its bulk modulus. However, the Young's modulus is increased of about 1.25 times.

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Yu, Ting, He Zhang, Dan Li, and Yanwu Lu. "Electronic and optical properties of silicene on GaAs(111) with hydrogen intercalation: a first-principles study." RSC Advances 11, no. 26 (2021): 16040–50. http://dx.doi.org/10.1039/d1ra01959g.

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Yu, Ting, and Yanwu Lu. "Intervalley scattering in GaAs(111)-supported silicene." Physical Chemistry Chemical Physics 22, no. 45 (2020): 26402–9. http://dx.doi.org/10.1039/d0cp04070c.

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Галашев, А. Е., та К. А. Иваничкина. "Компьютерное моделирование структуры и механических свойств слоев силицена на графите при движении иона лития". Физика твердого тела 61, № 2 (2019): 365. http://dx.doi.org/10.21883/ftt.2019.02.47139.146.

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AbstractThe molecular dynamics method is applied to study structural and mechanical effects appearing during the lithium ion motion in a dc electric field along a planar channel formed by perfect silicene sheets and sheets containing vacancy-type defects. Mono-, di-, tri-, and hexavacancies of rather densely and uniformly filled silicene sheets are arranged one above the other on a graphite substrate. The times of Li^+ ion passage through silicene channels with various gaps are determined. The construction of Voronoi polyhedra and truncated polyhedrons, whose centers coincide with the moving ion position allowed revealing the structural features inherent to the two-dimensional layered structure. The nature of stresses appearing in silicene sheets most critical to ion motion over the channel is determined.

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Ouarrad, H., F. Z. Ramadan, and L. B. Drissi. "Size engineering optoelectronic features of C, Si and CSi hybrid diamond-shaped quantum dots." RSC Advances 9, no. 49 (2019): 28609–17. http://dx.doi.org/10.1039/c9ra04001c.

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Based on the density functional theory and many-body ab initio calculations, we investigate the optoelectronic properties of diamond-shaped quantum dots based graphene, silicene and graphene–silicene hybrid.

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Wang, Xiao, Huazhong Liu, and Shan-Tung Tu. "Study of formaldehyde adsorption on silicene with point defects by DFT method." RSC Advances 5, no. 80 (2015): 65255–63. http://dx.doi.org/10.1039/c5ra12096a.

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To explore the chemical activity and sorption capacity of silicene with point defects for formaldehyde (HCHO), interactions between HCHO and silicene were investigated using density functional theory (DFT) calculations.

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Wu, Weichang, Zhimin Ao, Tao Wang, Changming Li, and Sean Li. "Electric field induced hydrogenation of silicene." Phys. Chem. Chem. Phys. 16, no. 31 (2014): 16588–94. http://dx.doi.org/10.1039/c4cp01416b.

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Chuan, Mu Wen, Kien Liong Wong, Munawar Agus Riyadi, et al. "Semi-analytical modelling and evaluation of uniformly doped silicene nanotransistors for digital logic gates." PLOS ONE 16, no. 6 (2021): e0253289. http://dx.doi.org/10.1371/journal.pone.0253289.

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Silicene has attracted remarkable attention in the semiconductor research community due to its silicon (Si) nature. It is predicted as one of the most promising candidates for the next generation nanoelectronic devices. In this paper, an efficient non-iterative technique is employed to create the SPICE models for p-type and n-type uniformly doped silicene field-effect transistors (FETs). The current-voltage characteristics show that the proposed silicene FET models exhibit high on-to-off current ratio under ballistic transport. In order to obtain practical digital logic timing diagrams, a parasitic load capacitance, which is dependent on the interconnect length, is attached at the output terminal of the logic circuits. Furthermore, the key circuit performance metrics, including the propagation delay, average power, power-delay product and energy-delay product of the proposed silicene-based logic gates are extracted and benchmarked with published results. The effects of the interconnect length to the propagation delay and average power are also investigated. The results of this work further envisage the uniformly doped silicene as a promising candidate for future nanoelectronic applications.

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Solonenko, Dmytro, Ovidiu D. Gordan, Guy Le Lay, Dietrich R. T. Zahn, and Patrick Vogt. "Comprehensive Raman study of epitaxial silicene-related phases on Ag(111)." Beilstein Journal of Nanotechnology 8 (July 3, 2017): 1357–65. http://dx.doi.org/10.3762/bjnano.8.137.

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The investigation of the vibrational properties of epitaxial silicene and two-dimensional (2D) Si structures on the silver(111) surface aims for a better understanding of the structural differences and of the simplification of the seemingly complex phase diagrams reported over the last years. The spectral signatures of the main silicene phases epitaxially grown on Ag(111) were obtained using in situ Raman spectroscopy. Due to the obvious 2D nature of various epitaxial silicene structures, their fingerprints consist of similar sets of Raman modes. The reduced phase diagram also includes other Si phases, such as amorphous and crystalline silicon, which emerge on the Ag surface at low and high preparation temperatures, respectively. The Raman signatures obtained along with their interpretations provide the referential basis for further studies and for potential applications of epitaxial silicene.

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Al Fauzan, Muhammad Rifqi, Wijayanti Dwi Astuti, Ghorby Al Fauzan, and Sholihun Sholihun. "The Interaction of Air Pollutant Molecules with Germanene and Silicene: a Density Functional Theory Study." Molekul 13, no. 1 (2018): 92. http://dx.doi.org/10.20884/1.jm.2018.13.1.419.

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We investigate the adsorption of atmospheric pollutants on germanene and silicene using density functional theory (DFT) calculations. In this study, we use carbon monoxide (CO) and nitric oxide (NO) as the pollutant molecules. Electronic properties of germanene and silicene are explored to obtain a good understanding in the adsorption process. Our calculation results show both germanene and silicene provide an identical mechanism of adsorption. Germanene and silicene adsorb CO and NO spontaneously with physisorption and chemisorption types for CO and NO molecules, respectively. We also conduct the Mulliken charges calculations to evaluate the transformation of atomic charges due to the adsorption process. From Mulliken charge calculation results we can confirm the existence of charge transfer between the adsorbent materials and the pollutant molecules. This phenomenon lies behind the occurrence of the adsorption process.

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Mondal, Niladri Sekhar, Subhadip Nath, Debnarayan Jana, and Nanda Kumar Ghosh. "First-principles study of the optical and thermoelectric properties of tetragonal-silicene." Physical Chemistry Chemical Physics 23, no. 20 (2021): 11863–75. http://dx.doi.org/10.1039/d1cp01466h.

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The optical response of T-silicene is highly anisotropic in nature, with a π-interband transition occurring in the visible region. Its thermoelectric performance is better than graphene and is comparable to silicene.

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Das, Ritwika, Suman Chowdhury, Arnab Majumdar, and Debnarayan Jana. "Optical properties of P and Al doped silicene: a first principles study." RSC Advances 5, no. 1 (2015): 41–50. http://dx.doi.org/10.1039/c4ra07976k.

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Various optical properties of two dimensional buckled silicene have been explored using spin unpolarized density functional theory by incorporating doping with phosphorous and aluminium atoms in the hexagonal network of pristine buckled silicene.

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Hou, Pengfei, Yuhong Huang, Fei Ma, et al. "Single-atom catalyst of TM@D-silicene—an effective way to reduce N₂ into ammonia." Physical Chemistry Chemical Physics 24, no. 5 (2022): 3486–97. http://dx.doi.org/10.1039/d1cp04937b.

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Through two kinds of screening mechanisms, Cr@D-silicene SAC is picked out from 28 TM@silicene SACs as a potential candidate for NRR with great structural stability, high selectivity, and activity for NRR.

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Pang, KaiJuan, YaDong Wei, Xiaodong Xu, et al. "Modulation of the electronic band structure of silicene by polar two-dimensional substrates." Physical Chemistry Chemical Physics 22, no. 37 (2020): 21412–20. http://dx.doi.org/10.1039/d0cp03486j.

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Using the density functional theory (DFT) calculations, we find that group-III chalcogenide monolayers can serve as a suitable substrate for silicene, and the Dirac electron band properties of silicene are also fully preserved.

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Berbezier, I., A. Michon, P. Castrucci, et al. "Silicene Nanostructures Grown on Graphene Covered SiC (0001) Substrate." International Journal of Nanoscience 18, no. 03n04 (2019): 1940039. http://dx.doi.org/10.1142/s0219581x19400398.

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Large nanostructures of silicene have been successfully grown on graphene covered 6H-SiC (0001) substrates. The graphene plays an important role to obtain honeycomb structures of silicon in the sp2 configuration and acts as an ideal template for 2D materials. The scanning tunneling microscopy images showed nanosheets of silicene with a very small buckling among the Si atoms. Our scanning tunneling spectroscopy confirmed the metallic character of the deposited silicene in excellent agreement with band structure calculations that also exhibit the presence of Dirac cones.

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Nagoya, Akihiro, Ritsuko Yaokawa, and Nobuko Ohba. "Mechanism of monolayer to bilayer silicene transformation in CaSi2 due to fluorine diffusion." Physical Chemistry Chemical Physics 23, no. 15 (2021): 9315–24. http://dx.doi.org/10.1039/d0cp06644c.

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The mechanism by which fluorine (F) diffusion into CaSi<sub>2</sub> leads to a phase transformation from monolayers of silicene (MLSi) to bilayer silicene (BLSi) was revealed using HAADF–STEM observations and DFT calculations.

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Nigam, Sandeep, Chiranjib Majumder, and Ravindra Pandey. "Impact of van der Waal’s interaction in the hybrid bilayer of silicene/SiC." RSC Advances 6, no. 26 (2016): 21948–53. http://dx.doi.org/10.1039/c6ra00225k.

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DFT calculations find a noticeable interlayer van der Waal interaction in a silicene/SiC hybrid bilayer. The interaction leads to curvature in the planar SiC sheet and opens the band gap of the silicene sheet.

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