Resonant linear and nonlinear properties in terahertz range of 2D materials graphene and silicene placed into a bias magnetic field are investigated theoretically on the base of the quasi-classical kinetic theory. Whe...Resonant linear and nonlinear properties in terahertz range of 2D materials graphene and silicene placed into a bias magnetic field are investigated theoretically on the base of the quasi-classical kinetic theory. When the electromagnetic frequency is close to the cyclotron one, the linear conductivity increases two orders. Under the resonant frequencies nonlinearity becomes essential at low magnitudes of terahertz electric fields. In absence of a bias magnetic field the nonlinear dependences of the surface electric currents on terahertz electric field are practically the same simulated from kinetics and electron hydrodynamics with nonzero “kinetic” electron effective mass. Graphene possesses higher values of nonlinearity of the resonant conductivity, whereas in absence of a bias magnetic field, the electron nonlinearity is higher in silicene.展开更多
Silicene,a silicon analog of graphene,holds promise for next-generation electronics due to its tunable bandgap and larger spin-orbit coupling.Despite extensive efforts to synthesize and characterize silicene on metal ...Silicene,a silicon analog of graphene,holds promise for next-generation electronics due to its tunable bandgap and larger spin-orbit coupling.Despite extensive efforts to synthesize and characterize silicene on metal substrates,bondresolved imaging of its atomic structure has remained elusive.Here,we report the fabrication and bond-resolved characterization of silicene on Au(111)substrate.Three silicene phases tuned by surface reconstruction and annealing temperatures are achieved.Using CO-terminated scanning tunneling microscopy(STM)tips,we resolve these silicene phases with atomic precision,determining their bond lengths,local strain,and geometric configurations.Furthermore,we correlate these structural features with their electronic properties,revealing the effect of strain and substrate interactions on the electronic properties of silicene.This work establishes silicene's intrinsic bonding topology and resolves longstanding controversies in silicene research.展开更多
We perform a density functional study on the adsorption and diffusion of Li atoms on silicene sheet and zigzag nanoribbons. Our results show that the diffusion energy barrier of Li adatoms on silicene sheet is 0.25 eV...We perform a density functional study on the adsorption and diffusion of Li atoms on silicene sheet and zigzag nanoribbons. Our results show that the diffusion energy barrier of Li adatoms on silicene sheet is 0.25 eV, which is much lower than on graphene and Si bulk. The diffusion barriers along the axis of zigzag silicene nanoribbon range from0. 1 to 0.25 eV due to an edge effect, while the diffusion energy barrier is about 0.5 eV for a Li adatom to enter into a silicene nanoribbon. Our calculations indicate that using silicene nanoribbons as anodes is favorable for a Li-ion battery.展开更多
Using the two-dimensional ionic Hubbard model as a simple basis for describing the electronic structure of silicene in the presence of an electric field induced by the substrate, we use the coherent-potential approxim...Using the two-dimensional ionic Hubbard model as a simple basis for describing the electronic structure of silicene in the presence of an electric field induced by the substrate, we use the coherent-potential approximation to calculate tbe zero-temperature phase diagram and the associated spectral function at half filling. We find that any degree of symmetry- breaking induced by the electric field causes the silicene structure to lose its Dirac fermion characteristics, thus providing a simple mechanism for the disappearance of the Dirac cone.展开更多
We investigate the electron transport in silicene with both staggered electric potential and magnetization; the latter comes from the magnetic proximity effect by depositing silicene on a magnetic insulator. It is sho...We investigate the electron transport in silicene with both staggered electric potential and magnetization; the latter comes from the magnetic proximity effect by depositing silicene on a magnetic insulator. It is shown that the silicene could be a spin and valley half metal under appropriate parameters when the spin–orbit interaction is considered; further, the filtered spin and valley could be controlled by modulating the staggered potential or magnetization. It is also found that in the spin-valve structure of silicene, not only can the antiparallel magnetization configuration significantly reduce the valve-structure conductance, but the reversing staggered electric potential can cause a high-performance magnetoresistance due to the spin and valley blocking effects. Our findings show that the silicene might be an ideal basis for the spin and valley filter analyzer devices.展开更多
We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by t...We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by the observation of a single crystalline Si Raman mode at around 520 cm^-1, a STM image of an ordered surface structure under ambient condition, and a Schottky junction with graphite. Ultra-thin silicon regions exhibit silicene-like behavior, including a Raman mode at around 550 cm^-1, a triangular lattice structure in STM that has distinctly different lattice spacing from that of either graphene or thicker Si, and metallic conductivity of up to 500 times higher than that of graphite. This work suggests a bottom-up approach to forming a Si nanostructure array on a large-scale patterned graphene substrate that can be used to fabricate nanoscale Si electronic devices.展开更多
√√The electronic structures of monolayer silicenes(4 × 4 and■ ×■R13.9o) grown on Ag(111) surface are studied by scanning tunneling spectroscopy(STS) and density functional theory(DFT) calculations. While...√√The electronic structures of monolayer silicenes(4 × 4 and■ ×■R13.9o) grown on Ag(111) surface are studied by scanning tunneling spectroscopy(STS) and density functional theory(DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states.The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations.展开更多
Silicene, a two-dimensional(2D) honeycomb structure similar to graphene, has been successfully fabricated on various substrates. This work will mainly review the syntheses and the corresponding prope√rties o√f silic...Silicene, a two-dimensional(2D) honeycomb structure similar to graphene, has been successfully fabricated on various substrates. This work will mainly review the syntheses and the corresponding prope√rties o√f silicene and√ silice√ne–graphene layered structures on Ir(111) substrates. For silicene on Ir(111), the buckled(3 ×3) silicene/(7 ×7)Ir(111) configuration and its electronic structure are fully discussed. For silicene–graphene layered structures, silicene layer can be constructed underneath graphene layer by an intercalation method. These results indicate the possibility of integrating silicene with graphene and may link up with potential applications in nanoelectronics and related areas.展开更多
Silicene, a monolayer of silicon atoms arranged in a honeycomb lattice, has been undergoing rapid development in recent years due to its superior electronic properties and its compatibility with mature silicon-based s...Silicene, a monolayer of silicon atoms arranged in a honeycomb lattice, has been undergoing rapid development in recent years due to its superior electronic properties and its compatibility with mature silicon-based semiconductor technology. The successful synthesis of silicene on several substrates provides a solid foundation for the use of silicene in future microelectronic devices. In this review, we discuss the growth mechanism of silicene on an Ag(111) surface, which is crucial for achieving high quality silicene. Several critical issues related to the electronic properties of silicene are also summarized, including the point defect effect, substrate effect, intercalation of alkali metal, and alloying with transition metals.展开更多
By using density functional theory(DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge,...By using density functional theory(DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge, have been investigated. The results indicate that a linkage of tetragonal and octagonal rings(4|8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings(5|5|8) appears along the zigzag edge. Different from graphene, the buckling properties of silicene lead to two mirror symmetrical edges of silicene line-defect. The formation energies indicate that the 5|5|8 domain boundary is more stable than the 4|8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5|5|8 domain boundaries exhibit metallic properties and the 4|8 domain boundaries are half-metal.Both domain boundaries create the perfect one-dimensional(1D) metallic wires. Due to the metallic properties, these two kinds of nanowires can be used to build the silicene-based devices.展开更多
The electrical characteristics of a double-gate armchair silicene nanoribbon field-effect-transistor （DG ASiNR FET） are thoroughly investigated by using a ballistic quantum transport model based on non-equilibrium G...The electrical characteristics of a double-gate armchair silicene nanoribbon field-effect-transistor （DG ASiNR FET） are thoroughly investigated by using a ballistic quantum transport model based on non-equilibrium Green＇s function （NEGF） approach self-consistently coupled with a three-dimensional （3D） Poisson equation. We evaluate the influence of variation in uniaxial tensile strain, ribbon temperature and oxide thickness on the on-off current ratio, subthreshold swing, transconductance and the delay time of a 12-nm-length ultranarrow ASiNR FET. A novel two-parameter strain mag- nitude and temperature-dependent model is presented for designing an optimized device possessing balanced amelioration of all the electrical parameters. We demonstrate that employing HfO2 as the gate insulator can be a favorable choice and simultaneous use of it with proper combination of temperature and strain magnitude can achieve better device performance. Furthermore, a general model power （GMP） is derived which explicitly provides the electron effective mass as a function of the bandgap of a hydrogen passivated ASiNR under strain.展开更多
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures(vdWHs).Here we investigate the electronic properties of hexagonal boron nitride/silicene(BN/Si)vdWHs using first-princip...Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures(vdWHs).Here we investigate the electronic properties of hexagonal boron nitride/silicene(BN/Si)vdWHs using first-principles calculations.We calculate the energy band structures of BN/Si/BN heterostructures with different rotation angles and find that the electronic properties of silicene are retained and protected robustly by the BN layers.In BN/Si/BN/Si/BN heterostructure,we find that the band structure near the Fermi energy is sensitive to the stacking configurations of the silicene layers due to in-terlayer coupling.The coupling is reduced by increasing the number of BN layers between the silicene layers and becomes negligible in BN/Si/(BN)3/Si/BN.In(BN)n/Si superlattices,the band structure undergoes a conversion from Dirac lines to Dirac points by increasing the number of BN layers between the silicene layers.Calculations of silicene sandwiched by other 2D materials reveal that silicene sandwiched by low-carbon-doped boron nitride or HfO2 is semiconducting.展开更多
The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane ...The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane is staler against the metal adatoms than silicene.Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene.Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed.However,the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate.Combining the adsorption energy with the diffusion energy barriers,it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage.In order to avoid forming a metal cluster,we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane.Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.展开更多
Two-dimensional （2D） metamaterials are considered to be of enormous relevance to the progress of all exact sciences. Since the discovery of graphene, researchers have increasingly investigated in depth the details o...Two-dimensional （2D） metamaterials are considered to be of enormous relevance to the progress of all exact sciences. Since the discovery of graphene, researchers have increasingly investigated in depth the details of electrical/optical proper- ties pertinent to other 2D metamaterials, including those relating to the silicene. In this review are included the details and comparisons of the atomic structures, energy diagram bands, substrates, charge densities, charge mobilities, conductivities, absorptions, electrical permittivities, dispersion relations of the wave vectors, and supported electromagnetic modes related to graphene and silicene. Hence, this review can help readers to acquire, recover or increase the necessary technological basis for the development of more specific studies on graphene and silicene.展开更多
Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its iso...Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its isotopic doping effect in silicene nanoribbons（SNRs） are investigated by using molecular dynamics simulations. The calculated thermal conductivities are approximately 32 W/mK and 35 W/mK for armchair-edged SNRs and zigzag-edged SNRs, respectively, which show anisotropic behaviors. Isotope doping induces mass disorder in the lattice, which results in increased phonon scattering, thus reducing the thermal conductivity. The phonon thermal conductivity of isotopic doped SNR is dependent on the concentration and arrangement pattern of dopants. A maximum reduction of about 15% is obtained at 50% randomly isotopic doping with ^（30）Si. In addition, ordered doping（i.e., isotope superlattice） leads to a much larger reduction in thermal conductivity than random doping for the same doping concentration. Particularly, the periodicity of the doping superlattice structure has a significant influence on the thermal conductivity of SNR. Phonon spectrum analysis is also used to qualitatively explain the mechanism of thermal conductivity change induced by isotopic doping. This study highlights the importance of isotopic doping in tuning the thermal properties of silicene, thus guiding defect engineering of the thermal properties of two-dimensional silicon materials.展开更多
Silicene, a two-dimensional(2D) silicon counterpart of graphene with attractive electronic properties, has attracted increasing attention. Understanding of its interaction with oxygen is of fundamental importance for ...Silicene, a two-dimensional(2D) silicon counterpart of graphene with attractive electronic properties, has attracted increasing attention. Understanding of its interaction with oxygen is of fundamental importance for nano-electronics in silicon-based technology. Here, we have systematically studied the structural,electronic and magnetic properties of silicene with oxygen atoms adsorption by using an unbiased structure search method coupled with First-principles calculations. The results show that the most favorable oxygen adsorption site on silicene surface is bridge site and oxygen atoms tend to chemisorb on silicene.A detailed analysis of the electronic band structure and density of state(DOS) suggests that there is a band gap opening near Fermi level after oxygen adsorption, which lead to pristine silicene changing from a gapless semiconductor to a direct or indirect bandgap semiconductor. The important finding is that two and six oxygen atoms adsorbed silicene are more advantageous due to the relatively large direct band gaps at the K point. The calculated magnetic moments and spin density isosurfaces reveal that the total magnetic moments are mostly localized on silicene sheet. This finding provides new insights for further materials design based on two-dimensional silicon systems.展开更多
Silicene is a two-dimensional(2D) material, which is composed of a single layer of silicon atoms with sp2–sp3mixed hybridization. The sp2–sp3mixed hybridization renders silicene excellent reactive ability, facilitat...Silicene is a two-dimensional(2D) material, which is composed of a single layer of silicon atoms with sp2–sp3mixed hybridization. The sp2–sp3mixed hybridization renders silicene excellent reactive ability, facilitating the chemical modification of silicene. It has been demonstrated that chemical modification effectively enables the tuning of the properties of silicene. We now review all kinds of chemical modification methods for silicene, including hydrogenation, halogenation,organic surface modification, oxidation, doping and formation of 2D hybrids. The effects of these chemical modification methods on the geometrical, electronic, optical, and magnetic properties of silicene are discussed. The potential applications of chemically modified silicene in a variety of fields such as electronics, optoelectronics, and magnetoelectronics are introduced. We finally envision future work on the chemical modification of silicene for further advancing the development of silicene.展开更多
We propose a workable scheme for generating a bulk valley pump current in a silicene-based device which consists of two pumping regions characterized by time-dependent strain and staggered potentials, respectively. In...We propose a workable scheme for generating a bulk valley pump current in a silicene-based device which consists of two pumping regions characterized by time-dependent strain and staggered potentials, respectively. In a one-dimension model, we show that a pure valley current can be generated, in which the two valley currents have the same magnitude but flow in opposite directions. Besides, the pumped valley current is quantized and maximized when the Fermi energy of the system locates in the bandgap opened by the two pumping potentials. Furthermore, the valley current can be finely controlled by tuning the device parameters. Our results are useful for the development of valleytronic devices based on two-dimensional materials.展开更多
Silicene, a newly isolated silicon allotrope with a two-dimensional(2D) honeycomb lattice structure, is predicted to have electronic properties similar to those of graphene, including the existence of signature Dirac ...Silicene, a newly isolated silicon allotrope with a two-dimensional(2D) honeycomb lattice structure, is predicted to have electronic properties similar to those of graphene, including the existence of signature Dirac fermions. Furthermore,the strong spin–orbit interaction of Si atoms potentially makes silicene an experimentally accessible 2D topological insulator. Since 2012, silicene films have been experimentally synthesized on Ag(111) and other substrates, motivating a burst of research on silicene. We and collaborators have employed STM investigations and first principles calculations to intensively study the structure and electronic properties of silicene films on Ag(111), including monolayer, bilayer, and multilayer silicenes, as well as hydrogenation of silicene.展开更多
The first-principles calculations demonstrate that covalently bonded(cb)heterojunction and van der Waals(vd W)heterojunction can coexist in silicene/CeO_(2) heterojunctions,due to the different stacking patterns.Espec...The first-principles calculations demonstrate that covalently bonded(cb)heterojunction and van der Waals(vd W)heterojunction can coexist in silicene/CeO_(2) heterojunctions,due to the different stacking patterns.Especially,the cb heterojunction with band gap of 1.97 e V,forms a type-II heterojunction,exhibits good redox performance and has high-effective optical absorption spectra,thus it is a promising photocatalyst for overall water splitting.Besides,for the vd W heterojunction,the Dirac cone of silicene is well kept on CeO_(2) semiconducting substrate,with a considerable energy gap of 0.43 e V,which can be an ideal material in building silicene-based electronic device.These results may open a new gateway in both of nanoelectronic device and energy conversion for silicene/Ce O2 nanocomposites.展开更多
文摘Resonant linear and nonlinear properties in terahertz range of 2D materials graphene and silicene placed into a bias magnetic field are investigated theoretically on the base of the quasi-classical kinetic theory. When the electromagnetic frequency is close to the cyclotron one, the linear conductivity increases two orders. Under the resonant frequencies nonlinearity becomes essential at low magnitudes of terahertz electric fields. In absence of a bias magnetic field the nonlinear dependences of the surface electric currents on terahertz electric field are practically the same simulated from kinetics and electron hydrodynamics with nonzero “kinetic” electron effective mass. Graphene possesses higher values of nonlinearity of the resonant conductivity, whereas in absence of a bias magnetic field, the electron nonlinearity is higher in silicene.
基金Project supported by the National Natural Science Foundation of China(Grant No.12474181)the Guangdong Basic and Applied Basic Research Foundation(Grant Nos.2021B0301030002 and 2024A1515010656)the Guangdong Science and Technology Project(Grant No.2021QN02X859)。
文摘Silicene,a silicon analog of graphene,holds promise for next-generation electronics due to its tunable bandgap and larger spin-orbit coupling.Despite extensive efforts to synthesize and characterize silicene on metal substrates,bondresolved imaging of its atomic structure has remained elusive.Here,we report the fabrication and bond-resolved characterization of silicene on Au(111)substrate.Three silicene phases tuned by surface reconstruction and annealing temperatures are achieved.Using CO-terminated scanning tunneling microscopy(STM)tips,we resolve these silicene phases with atomic precision,determining their bond lengths,local strain,and geometric configurations.Furthermore,we correlate these structural features with their electronic properties,revealing the effect of strain and substrate interactions on the electronic properties of silicene.This work establishes silicene's intrinsic bonding topology and resolves longstanding controversies in silicene research.
基金supported by the National Natural Science Foundation of China(Grant Nos.11074212 and 11204123)the Natural Science Foundation of Jiangsu province,China(Grant No.BK20130945)
文摘We perform a density functional study on the adsorption and diffusion of Li atoms on silicene sheet and zigzag nanoribbons. Our results show that the diffusion energy barrier of Li adatoms on silicene sheet is 0.25 eV, which is much lower than on graphene and Si bulk. The diffusion barriers along the axis of zigzag silicene nanoribbon range from0. 1 to 0.25 eV due to an edge effect, while the diffusion energy barrier is about 0.5 eV for a Li adatom to enter into a silicene nanoribbon. Our calculations indicate that using silicene nanoribbons as anodes is favorable for a Li-ion battery.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11174219)the Program for New Century Excellent Talents in Universities,China (Grant No. NCET-13-0428)+2 种基金the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20110072110044)the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning, Chinathe Scientific Research Foundation for the Returned Overseas Chinese Scholars of the Education Ministry of China
文摘Using the two-dimensional ionic Hubbard model as a simple basis for describing the electronic structure of silicene in the presence of an electric field induced by the substrate, we use the coherent-potential approximation to calculate tbe zero-temperature phase diagram and the associated spectral function at half filling. We find that any degree of symmetry- breaking induced by the electric field causes the silicene structure to lose its Dirac fermion characteristics, thus providing a simple mechanism for the disappearance of the Dirac cone.
基金Project supported by the National Natural Science Foundation of China （Grant Nos. 11074032, 11074233, and 11274079） and the Natural Science Foundation of Jiangsu Province, China （Grant No. BK20131284）.
文摘We investigate the electron transport in silicene with both staggered electric potential and magnetization; the latter comes from the magnetic proximity effect by depositing silicene on a magnetic insulator. It is shown that the silicene could be a spin and valley half metal under appropriate parameters when the spin–orbit interaction is considered; further, the filtered spin and valley could be controlled by modulating the staggered potential or magnetization. It is also found that in the spin-valve structure of silicene, not only can the antiparallel magnetization configuration significantly reduce the valve-structure conductance, but the reversing staggered electric potential can cause a high-performance magnetoresistance due to the spin and valley blocking effects. Our findings show that the silicene might be an ideal basis for the spin and valley filter analyzer devices.
基金supported by ARO/Materials Science(Grant No.W911NF-10-1-0281 and W911NF-18-1-0079,managed by Dr.Chakrapani Varanasi)
文摘We report the growth of Si nanostructures, either as thin films or nanoparticles, on graphene substrates. The Si nanostructures are shown to be single crystalline, air stable and oxidation resistive, as indicated by the observation of a single crystalline Si Raman mode at around 520 cm^-1, a STM image of an ordered surface structure under ambient condition, and a Schottky junction with graphite. Ultra-thin silicon regions exhibit silicene-like behavior, including a Raman mode at around 550 cm^-1, a triangular lattice structure in STM that has distinctly different lattice spacing from that of either graphene or thicker Si, and metallic conductivity of up to 500 times higher than that of graphite. This work suggests a bottom-up approach to forming a Si nanostructure array on a large-scale patterned graphene substrate that can be used to fabricate nanoscale Si electronic devices.
基金supported by the Ministry of Education,Culture,Sports,Science and Technology(MEXT) through Grants-in-Aid for Scientific Research(Grant Nos.24241040 and 25110008)the World Premier International Research Center Initiative(WPI),MEXT,Japan
文摘√√The electronic structures of monolayer silicenes(4 × 4 and■ ×■R13.9o) grown on Ag(111) surface are studied by scanning tunneling spectroscopy(STS) and density functional theory(DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states.The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations.
基金supported by the National Basic Research Program of China(Grant Nos.2013CBA01600 and 2011CB932700)the National Natural Science Foundation of China(Grant Nos.61222112,61390501,51325204,11334006,and 61306114)+1 种基金the Science Fund from Chinese Academy of Sciences(Grant Nos.1731300500015 and XDB07030100)the Fundamental Research Funds for the Central Universities,China
文摘Silicene, a two-dimensional(2D) honeycomb structure similar to graphene, has been successfully fabricated on various substrates. This work will mainly review the syntheses and the corresponding prope√rties o√f silicene and√ silice√ne–graphene layered structures on Ir(111) substrates. For silicene on Ir(111), the buckled(3 ×3) silicene/(7 ×7)Ir(111) configuration and its electronic structure are fully discussed. For silicene–graphene layered structures, silicene layer can be constructed underneath graphene layer by an intercalation method. These results indicate the possibility of integrating silicene with graphene and may link up with potential applications in nanoelectronics and related areas.
基金supported by the National Natural Science Foundation of China(Grant No.11134005)
文摘Silicene, a monolayer of silicon atoms arranged in a honeycomb lattice, has been undergoing rapid development in recent years due to its superior electronic properties and its compatibility with mature silicon-based semiconductor technology. The successful synthesis of silicene on several substrates provides a solid foundation for the use of silicene in future microelectronic devices. In this review, we discuss the growth mechanism of silicene on an Ag(111) surface, which is crucial for achieving high quality silicene. Several critical issues related to the electronic properties of silicene are also summarized, including the point defect effect, substrate effect, intercalation of alkali metal, and alloying with transition metals.
基金supported by the National Natural Science Foundation of China(Grant Nos.61390501 and 51325204)the National Basic Research Program of China(Grant Nos.2011CB808401 and 2011CB921702)the Tainjin Supercomputing Center,Chinese Academy of Sciences
文摘By using density functional theory(DFT)-based first-principles calculations, the structural stability and electronic properties for two kinds of silicene domain boundaries, forming along armchair edge and zigzag edge, have been investigated. The results indicate that a linkage of tetragonal and octagonal rings(4|8) appears along the armchair edge, while a linkage of paired pentagonal and octagonal rings(5|5|8) appears along the zigzag edge. Different from graphene, the buckling properties of silicene lead to two mirror symmetrical edges of silicene line-defect. The formation energies indicate that the 5|5|8 domain boundary is more stable than the 4|8 domain boundary. Similar to graphene, the calculated electronic properties show that the 5|5|8 domain boundaries exhibit metallic properties and the 4|8 domain boundaries are half-metal.Both domain boundaries create the perfect one-dimensional(1D) metallic wires. Due to the metallic properties, these two kinds of nanowires can be used to build the silicene-based devices.
文摘The electrical characteristics of a double-gate armchair silicene nanoribbon field-effect-transistor （DG ASiNR FET） are thoroughly investigated by using a ballistic quantum transport model based on non-equilibrium Green＇s function （NEGF） approach self-consistently coupled with a three-dimensional （3D） Poisson equation. We evaluate the influence of variation in uniaxial tensile strain, ribbon temperature and oxide thickness on the on-off current ratio, subthreshold swing, transconductance and the delay time of a 12-nm-length ultranarrow ASiNR FET. A novel two-parameter strain mag- nitude and temperature-dependent model is presented for designing an optimized device possessing balanced amelioration of all the electrical parameters. We demonstrate that employing HfO2 as the gate insulator can be a favorable choice and simultaneous use of it with proper combination of temperature and strain magnitude can achieve better device performance. Furthermore, a general model power （GMP） is derived which explicitly provides the electron effective mass as a function of the bandgap of a hydrogen passivated ASiNR under strain.
基金Project supported by the National Key Research and Development Program of China(Grant No.2016YFA0202300)the National Natural Science Foundation of China(Grant Nos.61390501 and 61471337)+2 种基金the National Basic Research Program of China(Grant No.2013CBA01600)the CAS Pioneer Hundred Talents Programthe Beijing Nova Program,China(Grant No.Z181100006218023)
文摘Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures(vdWHs).Here we investigate the electronic properties of hexagonal boron nitride/silicene(BN/Si)vdWHs using first-principles calculations.We calculate the energy band structures of BN/Si/BN heterostructures with different rotation angles and find that the electronic properties of silicene are retained and protected robustly by the BN layers.In BN/Si/BN/Si/BN heterostructure,we find that the band structure near the Fermi energy is sensitive to the stacking configurations of the silicene layers due to in-terlayer coupling.The coupling is reduced by increasing the number of BN layers between the silicene layers and becomes negligible in BN/Si/(BN)3/Si/BN.In(BN)n/Si superlattices,the band structure undergoes a conversion from Dirac lines to Dirac points by increasing the number of BN layers between the silicene layers.Calculations of silicene sandwiched by other 2D materials reveal that silicene sandwiched by low-carbon-doped boron nitride or HfO2 is semiconducting.
基金Project supported by the Natural Science Foundation of Jiangxi Province,China(Grant Nos.20152ACB21014,20151BAB202006,and 20142BAB212002)the Fund from the Jiangxi Provincial Educational Committee,China(Grant No.GJJ14254)supported by the Oversea Returned Project from the Ministry of Education,China
文摘The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane is staler against the metal adatoms than silicene.Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene.Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed.However,the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate.Combining the adsorption energy with the diffusion energy barriers,it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage.In order to avoid forming a metal cluster,we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane.Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.
基金Project supported by the National Council for Scientific and Technological Development(CNPq)
文摘Two-dimensional （2D） metamaterials are considered to be of enormous relevance to the progress of all exact sciences. Since the discovery of graphene, researchers have increasingly investigated in depth the details of electrical/optical proper- ties pertinent to other 2D metamaterials, including those relating to the silicene. In this review are included the details and comparisons of the atomic structures, energy diagram bands, substrates, charge densities, charge mobilities, conductivities, absorptions, electrical permittivities, dispersion relations of the wave vectors, and supported electromagnetic modes related to graphene and silicene. Hence, this review can help readers to acquire, recover or increase the necessary technological basis for the development of more specific studies on graphene and silicene.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11504418 and 11447033)the Natural Science Fund for Colleges and Universities in Jiangsu Province,China(Grant No.16KJB460022)the Fundamental Research Funds for the Central Universities of CUMT,China(Grant No.2015XKMS075)
文摘Silicene, a silicon analogue of graphene, has attracted increasing research attention in recent years because of its unique electrical and thermal conductivities. In this study, phonon thermal conductivity and its isotopic doping effect in silicene nanoribbons（SNRs） are investigated by using molecular dynamics simulations. The calculated thermal conductivities are approximately 32 W/mK and 35 W/mK for armchair-edged SNRs and zigzag-edged SNRs, respectively, which show anisotropic behaviors. Isotope doping induces mass disorder in the lattice, which results in increased phonon scattering, thus reducing the thermal conductivity. The phonon thermal conductivity of isotopic doped SNR is dependent on the concentration and arrangement pattern of dopants. A maximum reduction of about 15% is obtained at 50% randomly isotopic doping with ^（30）Si. In addition, ordered doping（i.e., isotope superlattice） leads to a much larger reduction in thermal conductivity than random doping for the same doping concentration. Particularly, the periodicity of the doping superlattice structure has a significant influence on the thermal conductivity of SNR. Phonon spectrum analysis is also used to qualitatively explain the mechanism of thermal conductivity change induced by isotopic doping. This study highlights the importance of isotopic doping in tuning the thermal properties of silicene, thus guiding defect engineering of the thermal properties of two-dimensional silicon materials.
基金supported by the National Natural Science Foundation of China (Nos. 11604194, 11804212 and 21671114)The 973 Program of China (No. 2014CB660804)+2 种基金the Natural Science Foundations of Shaanxi Province (Nos. 2016JQ1028 and 2016JQ1003)the Shaanxi University of Science & Technology Key Research Grant (Nos. 2016BJ-01 and BJ15-07)the Program for Science & Technology Innovation Talents in Universities of Henan Province (No. 15HASTIT020)
文摘Silicene, a two-dimensional(2D) silicon counterpart of graphene with attractive electronic properties, has attracted increasing attention. Understanding of its interaction with oxygen is of fundamental importance for nano-electronics in silicon-based technology. Here, we have systematically studied the structural,electronic and magnetic properties of silicene with oxygen atoms adsorption by using an unbiased structure search method coupled with First-principles calculations. The results show that the most favorable oxygen adsorption site on silicene surface is bridge site and oxygen atoms tend to chemisorb on silicene.A detailed analysis of the electronic band structure and density of state(DOS) suggests that there is a band gap opening near Fermi level after oxygen adsorption, which lead to pristine silicene changing from a gapless semiconductor to a direct or indirect bandgap semiconductor. The important finding is that two and six oxygen atoms adsorbed silicene are more advantageous due to the relatively large direct band gaps at the K point. The calculated magnetic moments and spin density isosurfaces reveal that the total magnetic moments are mostly localized on silicene sheet. This finding provides new insights for further materials design based on two-dimensional silicon systems.
基金supported by the National Basic Program of China(Grant No.2013CB632101)the National Natural Science Foundation of China(Grant Nos.61222404 and 61474097)the Fundamental Research Funds for the Central Universities of China(Grant No.2014XZZX003-09)
文摘Silicene is a two-dimensional(2D) material, which is composed of a single layer of silicon atoms with sp2–sp3mixed hybridization. The sp2–sp3mixed hybridization renders silicene excellent reactive ability, facilitating the chemical modification of silicene. It has been demonstrated that chemical modification effectively enables the tuning of the properties of silicene. We now review all kinds of chemical modification methods for silicene, including hydrogenation, halogenation,organic surface modification, oxidation, doping and formation of 2D hybrids. The effects of these chemical modification methods on the geometrical, electronic, optical, and magnetic properties of silicene are discussed. The potential applications of chemically modified silicene in a variety of fields such as electronics, optoelectronics, and magnetoelectronics are introduced. We finally envision future work on the chemical modification of silicene for further advancing the development of silicene.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11274059,11574045,and 11704165)
文摘We propose a workable scheme for generating a bulk valley pump current in a silicene-based device which consists of two pumping regions characterized by time-dependent strain and staggered potentials, respectively. In a one-dimension model, we show that a pure valley current can be generated, in which the two valley currents have the same magnitude but flow in opposite directions. Besides, the pumped valley current is quantized and maximized when the Fermi energy of the system locates in the bandgap opened by the two pumping potentials. Furthermore, the valley current can be finely controlled by tuning the device parameters. Our results are useful for the development of valleytronic devices based on two-dimensional materials.
基金supported by the National Natural Science Foundation of China(Grant Nos.11334011,11222431,and 11322431)the National Basic Research Program of China(Grant Nos.2012CB921403,2013CBA01600,and 2012CB921703)+1 种基金the "Strategic Priority Research Program" of the Chinese Academy of Sciencesthe Hundred Talents Program of Institute of Physics,Chinese Academy of Sciences
文摘Silicene, a newly isolated silicon allotrope with a two-dimensional(2D) honeycomb lattice structure, is predicted to have electronic properties similar to those of graphene, including the existence of signature Dirac fermions. Furthermore,the strong spin–orbit interaction of Si atoms potentially makes silicene an experimentally accessible 2D topological insulator. Since 2012, silicene films have been experimentally synthesized on Ag(111) and other substrates, motivating a burst of research on silicene. We and collaborators have employed STM investigations and first principles calculations to intensively study the structure and electronic properties of silicene films on Ag(111), including monolayer, bilayer, and multilayer silicenes, as well as hydrogenation of silicene.
基金financially supported by the National Natural Science Foundation of China(Nos.11764018,20212BAB201013,31760157)the Jiangxi Provincial Natural Science Foundation(Nos.20202ACBL211004,20212BAB201013,20202BABL211009,20192BAB212003)the Science and Technology Planning Project of Ganzhou City。
文摘The first-principles calculations demonstrate that covalently bonded(cb)heterojunction and van der Waals(vd W)heterojunction can coexist in silicene/CeO_(2) heterojunctions,due to the different stacking patterns.Especially,the cb heterojunction with band gap of 1.97 e V,forms a type-II heterojunction,exhibits good redox performance and has high-effective optical absorption spectra,thus it is a promising photocatalyst for overall water splitting.Besides,for the vd W heterojunction,the Dirac cone of silicene is well kept on CeO_(2) semiconducting substrate,with a considerable energy gap of 0.43 e V,which can be an ideal material in building silicene-based electronic device.These results may open a new gateway in both of nanoelectronic device and energy conversion for silicene/Ce O2 nanocomposites.
