HfN_2 monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility

Searching for two-dimensional(2 D) stable materials with direct band gap and high carrier mobility has attracted great attention for their electronic device applications.Using the first principles calculations and particle swarm optimization(PSO) method,we predict a new 2 D stable material(HfNZ monolayer) with the global minimum of 2 D space.The HfNZ monolayer possesses direct band gap(～1.46 eV) and it is predicted to have high carrier mobilities(～10~3 cm~2·V~(-1)·s~(-1))from deformation potential theory.The direct band gap can be well maintained and flexibly modulated by applying an easily external strain under the strain conditions.In addition,the newly predicted HfN_2 monolayer possesses good thermal,dynamical,and mechanical stabilities,which are verified by ab initio molecular dynamics simulations,phonon dispersion and elastic constants.These results demonstrate that HfN_2 monolayer is a promising candidate in future microelectronic devices.     

A theoretical investigation of the band alignment of type-I direct band gap dilute nitride phosphide alloy of GaN_xAs_yP_(1-x-y)/GaP quantum wells on GaP substrates

The GaP-based dilute nitride direct band gap material Ga（NAsP） is gaining importance due to the monolithic integra- tion of laser diodes on Si microprocessors. The major advantage of this newly proposed laser material system is the small lattice mismatch between GaP and Si. However, the large threshold current density of these promising laser diodes on Si substrates shows that the carrier leakage plays an important role in Ga（NAsP）/GaP QW lasers. Therefore, it is necessary to investigate the band alignment in this laser material system. In this paper, we present a theoretical investigation to optimize the band alignment of type-I direct band gap GaNxAsyP1-x-y/GaP QWs on GaP substrates. We examine the effect of nitrogen （N） concentration on the band offset ratios and band offset energies. We also provide a comparison of the band alignment of type-I direct band gap GaNxAsyP1-x-y/GaP QWs with that of the GaNxAsyP1-x-y/Al2Ga1-2P QWs on GaP substrates. Our theoretical calculations indicate that the incorporations of N into the well and AI into the barrier improve the band alignment compared to that of the GaAsP/GaP QW laser heterostructures.     

Modification of Band Gap of -SiC by N-Doping

The geometrical and electronic structures of nitrogen-doped β-SiC are investigated by employing the first principles of plane wave ultra-soft pseudo-potential technology based on density functional theory. The structures of SiC1-xNx （x = 0, 1/32, 1/16, 1/8, 1/4） with different doping concentrations are optimized. The results reveal that the band gap of β-SiC transforms from an indirect band gap to a direct band gap with band gap shrinkage after carbon atoms are replaced by nitrogen atoms. The Fermi level shifts from valence band top to conduction band by doping nitrogen in pure β-SiC, and the doped β-SiC becomes metallic. The degree of Fermi levels entering into the conduction band increases with the increment of doping concentration; however, the band gap becomes narrower. This is attributed to defects with negative electricity occurring in surrounding silicon atoms. With the increase of doping concentration, more residual electrons, more easily captured by the 3p orbit in the silicon atom, will be provided by nitrogen atoms to form more defects with negative electricity.     

Analysis of two-dimensional photonic band gap structure with a rhombus lattice

The relative band gap for a rhombus lattice photonic crystal is studied by plane wave expansion method and high frequency structure simulator(HFSS)simulation.General wave vectors in the first Briliouin zone are derived.The relative band gap as a function of air-filling factor and background material is investigated,respectively,and the nature of photonic band gap for different lattice angles is analyzed by the distribution of electric energy.These results would provide theoretical instruction for designing optical integrated devices using photonic crystal with a rhombus lattice.     

Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16

First-principles calculations predict that olivine Li4MnFeCoNiP4O16 has a large toroidal moment and ferrimagnetic configuration with a magnetic moment of 1.99μB per formula unit. Density functional theory plus U (DFT+U) shows an indirect band gap of 0.65 eV in this hypothetical material. The band gap is not simply related to the electronic conductivity when it is used as cathode material in rechargeable Li-ion batteries. Based on the orbital-resolved density of states for the transition-metal ions in the hypothetical material, Co, Ni and Mn are in the high-spin configuration while Fe is in the low-spin configuration, which leads to a large resulting toroidal moment deriving from the Co and Ni ions. The spin configuration of the transition-metal ions in the system breaks the space-and time-inversion symmetry and leads to the magnetoelectric property simultaneously. The ferrotoroidic domain, the fourth form of ferroic, is observed in this new material, as in the case of LiCoPO4 reported recently.     

Electronic structures and energy band properties of Be- and S-doped wurtzite ZnO

The energy band properties, density of states, and band alignment of the BexZn1-xO1-ySy alloy （Be- and S-doped wurtzite ZnO） are investigated by the first-principles method. BexZn1-xO1-ySy alloy is a direct band gap semiconductor, the valence band maximum （VBM） and the conduction band minimum （CBM） of BexZn1-xO1-ySy are dominated by S 3p and Zn 4s states, respectively. The band gap and lattice constant of BexZn1-xO1-ySy alloy can be modulated by changing the doped content values x and y. With the increase in Be content value x in the BexZnl-xOl-ySy alloy, the band gap increases and the lattice constant reduces, but the situation is just the opposite when increasing the S content value y in the BexZn1-xO1-ySy alloy. Because the lattice constant of Be0.375Zn0.625O0.75S0.25 alloy is well matched with that of ZnO and its energy gap is large compared with that of ZnO, so the Be0.375Zn0.625O0.75S0.25 alloy is suitable for serving as the blocking material for a high-quality ZnO-based device.     

Analysis of two-dimensional photonic band gap structure with a rhombus lattice

The relative band gap for a rhombus lattice photonic crystal is studied by plane wave expansion method and high frequency structure simulator (HFSS) simulation. General wave vectors in the first Briliouin zone are derived. The relative band gap as a function of air-filling factor and background material is investigated, respectively, and the nature of photonic band gap for different lattice angles is analyzed by the distribution of electric energy. These results would provide theoretical instruction for designing optical integrated devices using photonic crystal with a rhombus lattice.     

A novel two-dimensional SiO sheet with high-stability,strain tunable electronic structure,and excellent mechanical properties

Using the structure search of particle swarm optimization(PSO) algorithm combined with density functional theory(DFT), we conduct a systematic two-dimensional(2D) material research on the SiO and discover a P2 monolayer structure.The phonon spectrum shows that the 2D P2 is dynamic-stable under ambient pressure. Molecular dynamics simulations show that 2D P2 can still exist stably at a high temperature of 1000 K, indicating that 2D P2 has application potential in high-temperature environments. The intrinsic 2D P2 structure has a quasi-direct band gap of 3.2 e V. The 2D P2 structure can be transformed into a direct band gap semiconductor by appropriate strain, and the band gap can be adjusted to the ideal band gap of 1.2 e V–1.6 e V for photovoltaic materials. These unique properties of the 2D P2 structure make it expected to have potential applications in nanomechanics and nanoelectronics.     

Polymerization of Silicon-Doped Heterofullerenes： an Ab Initio Study

We perform the calculations on geometric and electronic structures of Si-doped heterofullerene C5oSi10 and its derivatives, a C40Si20-C40Si20 dimer and a C40Si20-based nanowire by using density-functional theory, The optimized configuration of the C40Si20-based nanowire exhibits a regular dumbbell-shaped chain nanostructure. The electronic structure calculations indicate that the HOMO-LUMO gaps of the heterofullerene-based materials can be greatly modified by substitutionally doping with Si atoms and show a decreasing trend with increase cluster size. Unlike the band structures of the conventional wide band gap silicon carbide nanomaterials, the C40Si20- based nanowire has a very narrow direct band gap of 0.087eV.     

Magnetic and Electronic Properties of Double Perovskite Ba_2SmNbO_6 without Octahedral Tilting by First Principle Calculations

The structural, magnetic and electronic properties of the double perovskite Ba_2 SmNbO_6(for the simple cubic structure where no octahedral tilting exists anymore) are studied using the density functional theory within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction.The total energy, the spin magnetic moment, the band structure and the density of states are calculated. The optimization of the lattice constants is 8.5173 A, which is in good agreement with the experimental value 8.5180 A.The calculations reveal that Ba_2 SmNbO_6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 5.00μB/f.u. which comes mostly from the Sm~(3+) ion only. By analysis of the band structure,the compound exhibits the direct band gap material and half-metallic ferromagnetic nature with 100% spin-up polarization, which implies potential applications of this new lanthanide compound in magneto-electronic and spintronic devices.     

Mechanical,elastic, anisotropy,and electronic properties of monoclinic phase of m-Si_xGe_(3-x)N_4

The structural,mechanical,elastic anisotropic,and electronic properties of the monoclinic phase of m-Si_3N_4,mSi_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4are systematically investigated in this work.The calculated results of lattice parameters,elastic constants and elastic moduli of m-Si_3N_4and m-Ge_3N_4are in good agreement with previous theoretical results.Using the Voigt–Reuss–Hill method,elastic properties such as bulk modulus B and shear modulus G are investigated.The calculated ratio of B/G and Poisson’s ratio v show that only m-SiGe_2N_4should belong to a ductile material in nature.In addition,m-SiGe_2N_4possesses the largest anisotropic shear modulus,Young’s modulus,Poisson’s ratio,and percentage of elastic anisotropies for bulk modulus ABand shear modulus AG,and universal anisotropic index AUamong m-Si_xGe_(3-x)N_4(x=0,1,2,3.)The results of electronic band gap reveal that m-Si_3N_4,m-Si_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4 are all direct and wide band gap semiconducting materials.     

Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of BazZnWO6

The electronic structures, optical dielectric functions, elastic properties, and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation. The density of states and distributions of charge density show that O and Ba tend toward ionic bond, but O and W or Zn display the covalent bond character. The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor. The static value 2.28 of the refractive index is attained. The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy. The phonon dispersion is calculated, suggesting no structural instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability Cv （phonon heat capacity） as the function of the temperature is also calculated to judge our results for future experiment.     

Deposition of ZnO thin films on (100) γ-LiAlO_2 substrate

The resurgence in the study of ZnO continues. The now ready availability of good-quality single crystals and films[1,2] and discovery of lasing action in the materials[3] have generated new life in an old material. A direct semi- conductor with a gap energy of 3.3 eV[4], ZnO is in the position of being able to offer a challenge to GaN in the blue laser market[5]. The advantages of ZnO are the high quality of the material and the large exciton bind- ing energy (60 meV). The large exciton bi…     

Effect of defects on the electronic structure of a PbI2/MoS2 van der Waals heterostructure: A first-principles study

PbI2/MoS2,as a typical van der Waals(vdW)heterostructure,has attracted intensive attention owing to its remarkable electronic and optoelectronic properties.In this work,the effect of defects on the electronic structures of a PbI2/MoS2 heterointerface has been systematically investigated.The manner in which the defects modulate the band structure of PbI2/MoS2,including the band gap,band edge,band alignment,and defect energy-level density within the band gap is discussed herein.It is shown that sulfur defects tune the band gaps,iodine defects shift the positions of the band edge and Fermi level,and lead defects realize the conversions between the straddling-gap band alignment and valence-band-aligned gap,thus enhancing the light-absorption ability of the material.     

DFT Investigation of Structural,Electronic,Elastic and Optical Properties of SrMO_4(M=Mo and W)

A planes waves pseudo-potential calculations are performed for the SrMO_4(M=Mo and W) compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are in good agreement with experiment ones. The electronic structures show that SrMO_4 has a direct band gap situated at Γpoint. The calculated elastic constants indicate that both structures are mechanically stable. The bulk modulus, shear modulus, Young's modulus and Poisson ratio are investigated from the elastic constants, in the same time the anisotropy of the elastic properties is discussed. The imaginary part of the dielectric functions is calculated and the contributions of various transitions peaks are analyzed. Furthermore, the other optical properties such as absorption coefficient I(ω),optical reflectivity R(ω), energy-loss spectrum L(ω), and the refractive index n(ω) have been investigated.     

First-Principles Calculation on Geometric,Electronic and Optical Properties of Fully Fluorinated Stanene:a Large-Gap Quantum Spin Hall Insulator

The searches for large-gap quantum spin Hah insuiators are important for both practical and fundamental interests.In this work,we present a theoretical observation of the twordimensional fully fluorinated stanene(SnF) by means of density functional theory.Remarkably,a significant spin-orbit coupling is observed for the SnF monolayer in the valence band at the Γ point,with a considerable indirect band gap of 278 meV.The direct gap of the SnF monolayer is at the Γ point,which is slightly larger by as much as 381 meV.In addition,the elastic modulus of the SnF monolayer is about 20 J/m~2,which is comparable with the in-plane stiffness of black phosphorus monolayer along the x-direction(~28.94 J/m~2).Finally,the optical properties of stanene,SnF monolayer and stanene/SnF bilayer are calculated,in which the stanene/SnF bilayer is supposed to be an attractive sunlight absorber.     

Exciton Excitations in a One－Dimensional Band Insulator with Hubbard Interactions

We study the properties of exciton excitations in the Hubbard model with alternating potential and dimerized hopping terms at half filling. With increasing Coulomb repulsive, we find that a spin triplet exciton band develops below the band gap. At certain critical interaction, the excitation gap of this exciton band vanishes and a new phase with a dimerized ground state emerges. The value of this critical Coulomb interaction is determined perturbatively.     

Prediction of a superhard material of ReN4 with a high shear modulus

Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN 4 . The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic P bca structure of ReN 4 is elastically stable. The calculated band structure indicates that ReN 4 is metallic. Compared with the synthesized superhard material WB 4 , it finds that ReN 4 exhibits larger bulk and shear moduli as well as a smaller Poisson’s ratio. In addition, the elastic constant c 44 of ReN 4 is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.     

First-principles Prediction for Mechanical and Optical Properties of A13BCs

Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al3t3C3. The calculated structural parameters of AlaBC3 are in agreement with the experimental results. Electronic structure calculations indicate that Al3BC3 has a larger indirect band gap. Based on the first- principles model of intrinsic hardness, the theoretical hardness of AlaBC3 is calculated to be 14.7GPa, indicating a potential hard material. The ar2alyses of electronic structure, charge density distribution and Mulliken overlap population provide further understanding of the hardness and C-B bonding properties of Al3BC3     

Structural, electronic and optical properties of orthorhombic distorted perovskite TbMnO3

This paper calculates the structural parameters, electronic and optical properties of orthorhombic distorted perovskite-type TbMnO3 by first principles using density functional theory within the generalised gradient approximation. The calculated equilibrium lattice constants are in a reasonable agreement with theoretical and experimental data. The energy band structure, density of states and partial density of states of elements are obtained. Band structures show that TbMnO3 is an indirect band gap between the O 2p states and Mn 3d states, and the band gap is of 0.48 eV agreeing with experimental result. Furthermore, the optical properties, including the dielectric function, absorption coefficient, optical reflectivity, refractive index and energy loss spectrum are calculated and analysed, showing that the TbMnO3 is a promising dielectric material.