First-principles study of the structural,elastic, and optical properties for Sr0.5Ca0.5TiO3

A detailed theoretical study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3 is carried out by first- principles calculations. The band structure exhibits a direct bandgap of 2.08 eV at the F point in the Brillouin zone. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are derived based on the calculated elastic constants. The bulk modulus B = 153 GPa and shear modulus G = 81GPa are in good agreement with available experimental data. Poisson＇s ratio v = 0.275 suggests that Sr0.sCa0.sTiO3 should be classified as being a ductile material. Using the electronic band structure and density of states, we analyze the interband contribution to the optical properties. The real and imaginary parts of the dielectric function, as well as the optical properties such as the optical absorption coefficient, refractive index, extinction coefficient, and energy-loss spectrum are calculated. The static dielectric constant ε1 （0） and the refractive index n（0） are also investigated.     

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.     

Excited State Properties of Fluorine-Substituted Hexabenzocoronene： A Quantum-Chemical Characterization

The first fluorine-substituted hexabenzocoronene has been synthesized and its electronic structure and optical properties have been reported [Q. Zhang, et al., Org. Lett. 7 （2005） 5019]. In this letter, the electronic structure and excited state properties of the fluorine-substituted hexabenzocoronene are studied with quantum chemistry method as well as the transition and the charge difference densities. The transition densities show the orientations and strength of the dipole moments and the charge difference densities reveal the orientation and results of the intramolecular charge transfer. The calculated transition energies and oscillator strengths are consistent with the experimental data, and the theoretical results of transition and charge difference densities are valuable to understanding the excited state properties of the fluorine-substituted hexabenzocoronene.     

New Infrared Properties of the Tetragonal CaTiO3

First-principle calculations are performed to study the infrared optical and electronic properties of the tetragonal CaTiO3. We find that dielectric function and reflectivity exhibit a new single-peak infrared spectrum. It is shown that strong orbital hybridization can form the dipole distribution of covalent bonds (Ti-O1 and Ti-O2)and can result in anomalous optical behaviour. The tetragonal structure that determines the dipole configuration and leads to the optical dipole-dipole transition forbidden is therefore realized to be vital to cause such optical phenomena with the insulator feature.     

Effect of Mg and Fe Doping on Optical Absorption of LiNbO3 Crystal through First Principles Calculations

Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO3 （LN） and M doped LN （M=Mg, Fe）. The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN. The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN. On the contrary, the absorption edge of Fe-doped LN crystal reveals a red shift. The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN, which significantly differs from that obtained for Fe-doped LN. The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally. The obvious changes of the doped LN crystal are found in some cases, which provide a helpful guide for preparing doped LN crystal.     

First-principles study of the optical properties of defect electronic structure and chalcopyrite CdGa2Te4

<正>The electronic and optical properties of the defect chalcopyrite CdGa₂Te₄ compound are studied based on the first-principles calculations.The band structure and density of states are calculated to discuss the electronic properties and orbital hybridized properties of the compound.The optical properties,including complex dielectric function,absorption coefficient,refractive index,reflectivity,and loss function,and the origin of spectral peaks are analysed based on the electronic structures.The presented results exhibit isotropic behaviours in a low and a high energy range and an anisotropic behaviour in an intermediate energy range.     

First principles study on the structural, electronic and optical properties of diluted magnetic semiconductors Zn1-xCoxX （X=S, Se, Te）

The electronic and optical properties of zincblende ZnX（X=S, Se, Te） and ZnX：Co are studied from density functional theory （DFT） based first principles calculations. The local crystal structure changes around the Co atoms in the lattice are studied after Co atoms are doped. It is shown that the Co-doped materials have smaller lattice constant （about 0.6%-0.9%）. This is mainly due to the shortened Co-X bond length. The （partial） density of states （DOS） is calculated and differences between the pure and doped materials are studied. Results show that for the Co-doped materials, the valence bands are moving upward due to the existence of Co 3d electron states while the conductance bands are moving downward due to the reduced lattice constants. This results in the narrowed band gap of the doped materials. The complex dielectric indices and the absorption coefficients are calculated to examine the influences of the Co atoms on the optical properties. Results show that for the Co-doped materials, the absorption peaks in the high wavelength region are not as sharp and distinct as the undoped materials, and the absorption ranges are extended to even higher wavelength region.     

Optoelectronic Properties,Elastic Moduli and Thermoelectricity of SrAlGa： An Ab Initio Study

Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab fnitio total energy calculations within the modified Becke-Johnson generalized gradient approximation （mBJ-GGA） to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap （0.125-0.175 eV） material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAIGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.     

First-principles studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7

The detailed theoretical studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi_2Sn_2O_7 is the p-type semiconductor with an indirect band gap of about 2.72 e V.The flat electronic bands close to the valence band maximum are mainly composed of Bi-6s and O-2p states and play a key role in determining the electrical properties of γ-Bi_2Sn_2O_7.The calculated complex dielectric function and macroscopic optical constants including refractive index,extinction coefficient,absorption coefficients,reflectivity,and electron energy-loss function show that γ-Bi_2Sn_2O_7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi_2Sn_2O_7 is mechanically stable and highly isotropic.     

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx （Y = S,Se, Te） semiconductors by first-principles calculations

The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx （Y = S, Se, Te） ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY （Y = S, Se, Te） at octahedral sites in a semiconductor by the calculations of density of states （DOS）, leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands （IBs） in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.     

First-principles calculations for electronic, optical and thermodynamic properties of ZnS

The electronic, optical and thermodynamic properties of ZnS in the zinc-blende （ZB） and wurtzite （WZ） structures are investigated by using the plane-wave pseudopotential density functional theory （DFT）. The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully.     

Effects of Oxygen Vacancy on Optical and Electrical Properties of ZnO Bulks and Nanowires

Based on the generalized gradient approximation （GGA） in density functional theory （DFT） and using the firstprinciple plane wave ultrasoft pseudopotential method, we construct and optimize the structures of intrinsic and oxygen vacancy （Vo） ZnO bulks and nanowires （NWs） in the Castep module. Moreover, the calculation of band structures and the optical properties are carried out. The cMculated results exhibit that the oxygen vacancy exerts a more significant influence on the electronic structures of the ZnO bulks instead of the NWs. What is more, the influences of the Vo on the optical properties are mainly embodied in the ultraviolet region, and the main optical parameters of ZnO bulks and NWs with Vo are anisotropic.     

Common electronic band gaps and similar optical properties of ZnO nanotubes

Electronic and optical properties of single-walled zinc oxide （ZnO） nanotubes are investigated from the firstprinciples calculations. Electronic structure calculations show that ZnO nanotubes are all direct band gap semiconducting nanotubes and the band gaps are relatively insensitive to the diameter and chirality of tubes. The origin of the common electronic band gaps of ZnO nanotubes is explained in terms of band-folding from the two-dimensional band structure of graphite-like sheet. Moreover, the optical properties such as dielectric function and energy loss function spectra of different ZnO nanotubes are very similar, relatively independent of diameter and chirality of tubes. The calculated dielectric function and loss function spectra show a moderate optical anisotropy with respect to light polarization.     

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.     

Effects of Annealing Temperature on Structural and Optical Properties of ZnO Thin Films

The effects of annealing temperature on the structural and optical properties of ZnO films grown on Si （100） substrates by sol-gel spin-coating are investigated. The structural and optical properties are characterized by x-ray diffraction, scanning electron microscopy and photoluminescence spectra. X-ray diffraction analysis shows the crystal quality of ZnO films becomes better after annealing at high temperature. The grain size increases with the temperature increasing. It is found that the tensile stress in the plane of ZnO films first increases and then decreases with the annealing temperature increasing, reaching the maximum value of 1.8 GPa at 700℃. PL spectra of ZnO films annealed at various temperatures consists of a near band edge emission around 380 nm and visible emissions due to the electronic defects, which are related to deep level emissions, such as oxide antisite （OZn）, interstitial oxygen （Oi）, interstitial zinc （Zni） and zinc vacancy （VZn^-）, which are generated during annealing process. The evolution of defects is analyzed by PL spectra based on the energy of the electronic transitions.     

Optical properties of 1.3-μm InAs/GaAs quantum dots grown by metal organic chemical vapor deposition

The optical properties of self-assembled InAs quantum dots （QDs） on GaAs substrate grown by metalorganic chemical vapor deposition （MOCVD） are reported. Photoluminescence （PL） measurements prove the good optical quality of InAs QDs, which axe achieved using lower growth temperature and higher InAs coverage. At room temperature, the ground state peak wavelength of PL spectrum and full-width at half-maximum （FWHM） are 1305 nm and 30 meV, respectively, which are obtained as the QDs are finally capped with 5-nm In0.06Ga0.94As strain-reducing layer （SRL）. The PL spectra exhibit two emission peaks at 1305 and 1198 nm, which correspond to the ground state （GS） and the excited state （ES） of the QDs, respectively.     

First-principles study of structural,electronic and optical properties of ZnF_2

The structural, electronic, and optical properties of rutile-, CaC12-, and PdF2-ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile-, CaCl2-, and PdF2-ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation.     

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

The electronic structures and optical properties of N-doped Zn O bulks and nanotubes are investigated using the firstprinciples density functional method. The calculated results show that the main optical parameters of Zn O bulks are isotropic（especially in the high frequency region）, while Zn O nanotubes exhibit anisotropic optical properties. N doping results show that Zn O bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped Zn O bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the[001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of Zn O bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet（UV）（100 nm～ 300 nm）. For each of N-doped Zn O bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of Zn O.     

Effective-mass theory for coupled quantum dots grown on （11N）-oriented substrates

The electronic structures of coupled quantum dots grown on （11N）-oriented substrates are studied in the framework of effective-mass envelope-function theory. The results show that the all-hole subbands have the smallest widths and the optical properties are best for the （113）, （114）, and （115） growth directions. Our theoretical results agree with the available experimental data. Our calculated results are useful for the application of coupled quantum dots in photoelectric devices.     

Electrochemical,thermal,and photophysical properties of novel two-photon absorption chromophores

Electrochemical, thermal, and photophysical properties of novel two- （BPODPA）, four- （BBPOPA）, and six-branch （TBPOA） triphenylamine chromophores are studied. The decomposition temperature of chro- mophores reaches 373 - 412 ℃. The electrochemical properties is explored by cyclic voltammetry. The ionization potential of chromophores is in the range of 5.14 - 5.18 eV. Excitation at 400 nm reveals emission peaks at 483 - 487 nm and the fluorescence quantum yields are 0.73 - 0.75 in CH2Cl2. Two-photon absorption （TPA） properties of chromophores are measured by nonlinear transmission method. The maximum TPA cross-section values are measured at 758 nm to be 20369 GM （1 GM=10^-50 cm^4 -s/photon） for TBPOA, 7024 GM for BBPOPA, and 1227 GM for BPODPA, respectively. When pumped with 800-nm laser irradiation, chromophores show strong two-photon excited blue-green fluorescence at 502 - 518 nm. These results provide a basis for understanding the electronic and optical properties of the conjugated multi-branch chromoohore in terms of the underlying molecular and electronic structures.