Electronic and Optical Properties of KNbO3,NaNbO3 and K0.5 Na0.5 NbO3 in Paraelectric Cubic Phase：a Comparative First-principles Study

The structural,electronic and optical properties of KNbO 3 (KN),NaNbO3(NN)and K05 Na0.5NbO3(KNN) in paraelectric cubic phase were calculated employing the plane-wave pseudopotential method based on density functional theory (DFT).The calculated electronic structures of the three crystals show similar features in the valence bands and the lower conduction bands.However,the structures in higher conduction bands differ markedly due to the effect of Na and K atoms.The calculated optical properties reveal that the features of optical spectrum at low energy are dominated by the transitions from O2p valence bands to Nb 4d conduction bands and those at high energy are related to the transitions to K 4s4p and/or Na 3s3p states.Moreover,the optical constants of KNN are approximately the average of KN and NN at high energy.Therefore,the optical properties of KNN in high energy region can probably be altered by changing the ratio of Na/K.     

Structural Properties of Nitromethane Molecular Crystal under High Pressure： An ab initio Investigation

The pressure-dependent structural properties under hydrostatic pressure up to 120 GPa and the decomposition under uniaxial compression along the b lattice vector up to 40 GPa of nitromethane molecular crystal using ab initio method are presented. The internal molecular bond lengths and bond angles were calculated for different pressures. All bond lengths decrease as the pressures are increased under hydrostatic compression. The obvious rotation of methyl group is 33.89° under hydrostatic pressure at 120 GPa. In addition, we observe the change of C-H bonds, which have been stretched under uniaxial compression along b lattice vector in the range of 0-40 GPa of nitromethane.     

Simple Preparation of the Photocatalyst of Sn^2＋ -doped Titania

TiO2 is widely used as photocatalyst because of its optical and electronic properties, low cost, chemical stability, non-toxicity and applicability to the treatment of a large variety of pollutants1. The activities of photocatalyst were influenced by the …     

Second-order Nonlinear Optical Properties of a Series of Benzothiazole Derivatives

The second-order nonlinear optical (NLO) properties of a series of benzothiazole derivatives were studied by use of the ZINDO-SOS method.These chromophores are formed by a donor- π- bridge-acceptor system,based on a nitro group connected with benzothiazole as the acceptor and a hydroxyl-functional amino group as the donor.For the purpose of comparison,we also designed molecules in which nitrobenzene is an acceptor,The calculation results indicate that benzothiazole derivatives exhibit larger second-odrder polarizabilities than nitrobenzene derivatives.In order to clarify the origin of the NLO response of these chromophores,their electron properties were investigated as well.The benzothiazole derivatives are good candidates for application in electro-optical device due to their high optical nonlinearities,good thermal and photonic stability.     

The First Principle Calculation of Electronic Structure and Optical Properties of CdGeAs_2

The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory （DFT）. Mulliken population analysis showed that atomic orbital hybridization occurs when forming chemical bonds. The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects.     

Structural,Electronic and Optical Properties of Te-Doped GaAs Nanowires: the First Principles Study

The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga(Ef = 0.4111 eV) under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.     

Electronic structure and property studies of the first crowned [60] fulleropyrrolidine

The computations of the electronic structures and properties of a novel crowned [60] fulleropyrrolidine (CFP) were performed by means of AM1 methods. It has been indicated that CFP has four isomers in which the dihedral angle between phenyl group and pyrrolidine ring is around ±90°. The study of electronic structures showed that the energy levels of frontier orbitals are determined mainly by C_(60). C_(60) acted as an electronic acceptor, whereas crown ether acted as an electronic donor, which implies that there exists intramolecular charge transfer effect in this molecule. The study of nonlinear optical properties implied that the hyperpolarizability of CFP can match that of p-nitroaniline. In the meantime, the hyperpolarizability properties of CFP could be influenced by the orientation of crown ether moiety.     

Metal-organic Chemical Vapor Deposition of GaSb/GaAs Quantum Dots： the Dependence of the Morphology on Growth Temperature and Vapour V/Ⅲ Ratio

GaSb quantum dots have been widely applied in optoelectronic devices due to its unique electrical and optical properties.The effects of metal-organic chemical vapor deposition（MOCVD） parameters,such as growth temperature and vapour V/Ⅲ ratio[V/Ⅲ ratio means the molar ratio of trimethylgallium（TMGa） and triethylantimony（TESb）],were systematically investigated to achieve GaSb quantum dots with high quality and high density.The features of surface morphology of uncapped GaSb quantum dots were characterized by atomic force microscope（AFM） images.The results show that the surface morphologies of quantum dots are strongly dependent on growth temperature and vapour V/Ⅲ ratio.GaSb quantum dots with an average height of 4.94 nm and a density of 2.45× 1010 cm-2 were obtained by optimizing growth temperature and V/Ⅲ ratio.     

Influence of Annealing on Properties of ZnO Films Grown via Plasma－enhanced MOCVD

The structural and the optical properties of ZnO films with high quality grown via plasma-enhanced met-al-organic chemical vapour deposition(MOCVD) on C-plane sapphire substrate were studied. The crystallini-ty and the optical properties of the films are greatly improved having been annealed in oxygen plasma atmo-sphere. The structure, the band gap and the binding energy of O1s electrons, and the molar ratio of O to Zn were determined by X-ray diffraction (XRD), photoluminescence (PL) and X-ray photoelectron scan meth-ods. For both the annealed and the as-grown films, the exciton peak features were observed at room temper-ature. The band-edge photolof the annealed film is much stronger than that of the as-grown film, and the exciton peak relating to the deep level at 439 nm disappears. The molar ratio of O to Zn in the annealed film is 0. 91, while it is 0. 78 for the as-urown film.     

One-step solvothermal synthesis of N-doped TiO2 nanoparticles with high photocatalytic activity in the reduction of aqueous Cr（Ⅵ）

N-doped TiO2 （N-TiO2） nanoparticles were synthesized via a one-step low temperature （180℃） solvothermal route, which adopted NH4NO3 as the nitrogen source. The structure, composition, BET specific surface area, and optical properties of the as-synthesized product were characterized by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, N2 adsorption- desorption isotherms, and UV-vis diffuse reflectance spectroscopy. In addition, its photocatalytic properties were tested by the reduction of aqueous Cr（VI） under UV and visible light （x 〉 420 rim） irradiation. It was observed that for the reduction of aqueous Cr（VI）, the as-synthesized N-TiO2 nanoparticles not only exhibited much higher photocatalytic activity than P25 TiO2 under UV light, but also exhibited remarkably high photocatalytic activity under visible light （λ 〉 420 nm）.     

闪锌矿MTe (M=Zn/Mg)的几何结构、弹性性质、电子结构和光学性质

采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)平面波超软赝势(PP-PW)方法, 计算了闪锌矿型MTe (M=Zn/Mg)的几何结构、弹性性质、电子结构和光学性质. 同时采用杂化密度泛函调准了带隙. 结果表明, 立方相ZnTe和MgTe均为直接带隙半导体材料. 所得晶格参数、弹性常数及体模量与实验数据基本吻合. 由弹性常数推导出ZnTe、MgTe的德拜温度分别为758、585 K. 研究了MTe的复介电函数、折射率、反射率和能量损失系数等光学性质, 并基于电子能带结构和态密度对光学性质进行了解释.     

Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN

The electronic structures and optical properties of rocksalt indium nitride (InN) under pres-sure were studied using the first-principles calculation by considering the exchange and cor-relation potentials with the generalized gradient approximation. The calculated lattice con-stant shows good agreement with the experimental value. It is interestingly found that the band gap energy E_g at the Γ or X point remarkably increases with increasing pressure, but E_g at the L point does not increase obviously. The pressure coefficient of E_g is calculated to be 44 meV/GPa at the Γ point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.     

Calculation of the electronic and optical properties of indium tin oxide by density functional theory

Density functional theory (DFT) was used to calculate the bulk electronic and optical properties of indium tin oxide (ITO). The ITO model was constructed replacing indium atoms with tin atoms in the cubic unit cell of indium oxide. To allow more possibilities for tin atom substitution than afforded by the forty-atom primitive cell of indium oxide all eighty atoms of the unit cell were included in the stoichiometry (In_32−xSn_xO₄₈) using periodic boundary conditions. A number of properties of ITO were calculated including the optical band gap, charge carrier density and plasma frequency. The dependence of the electronic and optical properties of ITO on a variety of parameters such as the tin content, cubic lattice parameter and the distance between adjacent tin atoms was investigated. The electronic and optical properties agreed well with experimental data and allowed insight into the origin of the electronic and optical properties of ITO.     

High-pressure study of lithium azide from density-functional calculations

The structural, electronic, optical, and vibrational properties of LiN(3) under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The calculated lattice parameters agree quite well with experiments. The calculated bulk modulus value is found to be 23.23 GPa, which is in good agreement with the experimental value of 20.5 GPa. Our calculations reproduce well the trends in high-pressure behavior of the structural parameters. The present results show that the compressibility of LiN(3) crystal is anisotropic and the crystallographic b-axis is more compressible when compared to a- and c-axes, which is also consistent with experiment. Elastic constants are predicted, which still awaits experimental confirmation. The computed elastic constants clearly show that LiN(3) is a mechanically stable system and the calculated elastic constants follow the order C(33) > C(11) > C(22), implying that the LiN(3) lattice is stiffer along the c-axis and relatively weaker along the b-axis. Under the application of pressure the magnitude of the electronic band gap value decreases, indicating that the system has the tendency to become semiconductor at high pressures. The optical properties such as refractive index, absorption spectra, and photoconductivity along the three crystallographic directions have been calculated at ambient as well as at high pressures. The calculated refractive index shows that the system is optically anisotropic and the anisotropy increases with an increase in pressure. The observed peaks in the absorption and photoconductivity spectra are found to shift toward the higher energy region as pressure increases, which implies that in LiN(3) decomposition is favored under pressure with the action of light. The vibrational frequencies for the internal and lattice modes of LiN(3) at ambient conditions as well as at high pressures are calculated from which we predict that the response of the lattice modes toward pressure is relatively high when compared to the internal modes of the azide ion.     

钪、钇的电子结构和物理性质

依据金属单原子理论确定了密排六方结构α－Ｓｃ和α－Ｙ的电子结构分别为「Ａｒ」（３ｄｃ）＾１．３３１５（４ｓｃ）＾０．９０５０（４ｓｆ）＾０．７６３５和「Ｋｒ」（４ｄｃ）＾１．２９３０（５ｓｃ）＾０．９４７０（５ｓｆ）＾０．７６００,并计算了它们的势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化。对其体立方结构初态特征晶体和实态液体的电子结构进行了。提出了不同晶体结构Ｓｃ和Ｙ的结构构参数和性     

First-principles study of structural,elastic, electronic and optical properties of perovskites XCaH3 (X = Cs and Rb) under pressure

The stability, structural parameters, elastic constants, electronic and optical properties of perovskites CsCaH₃ and RbCaH₃ were investigated by the density functional theory. The calculated lattice parameters are in agreement with previous calculation and experimental data. The energy band structures, density of states, born-effective-charge and Mulliken charge population were obtained. The perovskites CsCaH₃ and RbCaH₃ present a direct band gap of 3.15 eV and 3.27 eV at equilibrium. The top of the valence bands reflects the s electronic character for both structures. Furthermore, the absorption spectrum, refractive index, extinction coefficient, reflectivity, energy-loss spectrum, and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. The static dielectric constant and refractive index are indeed, inverse proportional to the direct band gap.     

Band‐Edge Electronic Structure of β‐In2S3: The Role of s or p Orbitals of Atoms at Different Lattice Positions

As a promising solar‐energy material, the electronic structure and optical properties of Beta phase indium sulfide (β‐In₂S₃) are still not thoroughly understood. This paper devotes to solve these issues using density functional theory calculations. β‐In₂S₃ is found to be an indirect band gap semiconductor. The roles of its atoms at different lattice positions are not exactly identical because of the unique crystal structure. Additonally, a significant phenomenon of optical anisotropy was observed near the absorption edge. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3‐5s states and S2‐3p states are crucial for the composition of the band‐edge electronic structure, leading to special optical properties and excellent optoelectronic performances.     

First-principles study of structural and electronic properties of gallium based nanowires

Structural stability and electronic properties of GaX (X = N, P, As and Sb) nanowires have been investigated using first-principles based density function theory approach. Out of linear, zigzag, square and hexagon shaped configuration, the square shaped geometry is energetically most stable. The computation of lattice parameters, bulk modulus and pressure derivatives for these Ga based nanowires observes the highest bulk modulus for hexagonal shaped GaN nanowire amongst all, suggest the mechanical strength of this geometry. Electronic band structures analysis shows the semiconducting as well as metallic behavior of these nanowires.