闪锌矿GaN弹性性质、电子结构和光学性质外压力效应的理论研究

采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究. 计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合. 同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应. 分析结果为GaN的设计与应用提供了理论依据. 关键词： 第一性原理计算 电子结构 光学性质 闪锌矿GaN     

Structural, electronic and optical properties of AgI under pressure

We report results of first-principles total-energy calculations for structural properties of the group I-VII silver iodide (AgI) semiconductor compound under pressure for B1 (rocksalt), B2 (cesium chloride), B3 (zinc-blende) and B4 (wurtzite) structures. Calculations have been performed using all-electron full-potential linearized augmented plane wave plus local orbitals FP-LAPW + lo method based on density-functional theory (DFT) and using generalised gradient approximation (GGA) for the purpose of exchange correlation energy functional. In agreement with experimental and earlier ab initio calculations, we find that the B3 phase is slightly lower in energy than the B4 phase, and it transforms to B1 structure at 4.19 GPa. Moreover, we found AgI has direct gap in B3 structure with a band gap of 1.378 eV and indirect band gap in B1 phase with a bandgap around 0.710 eV. We also present results of the effective masses for the electrons in the conduction band (CB) and the holes in the valence band (VB). To complete the fundamental characteristics of this compound we have analyzed their linear optical properties such as the dynamic dielectric function and energy loss function for a wide range of 0-25 eV.     

Theoretical investigation of the elastic,electronic, thermodynamic and optical properties of the zinc-blende structure AlN under high pressure

The elastic, electronic, thermodynamic and optical properties of the zinc-blende structure aluminum nitride (AlN) under high pressure have been investigated using first-principles calculations. The dependencies of the elastic constants, the bulk modulus, the shear modulus and energy gaps on the applied pressure are presented, and the results are in good agreement with comparable experimental and theoretical values. Also, the energy band structure and density of states under high pressure have been analysed. Furthermore, the optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss, are discussed for radiation up to 50 eV.     

立方面心C60晶体晶格振动的研究

采用C60 分子之间相互作用势的Kihara形式 ,研究了立方面心C60 晶体的晶格振动问题 ,得到了质心振动沿 [111]、[110 ]及 [10 0 ]方向的声子散射圆频率分布曲线及C60 晶格振动频率的态密度分布 .采用所得到的C60晶格振动频率的态密度分布 ,计算了晶体C60 在 2 98K时的等压热容 ,所得数值与实验值相符 .     

Influence of pressure on electronic and optical properties of phosphorus-doped ZnO

In this work, the geometrical, electronic structure and optical properties of P-doped ZnO under high pressures have been investigated using first-principles methods. The pressure effects on the lattice parameters, electronic band structures, and partial density of states of crystalline P-doped ZnO are calculated up to 8 GPa. Moreover, the evolution of the dielectric function, absorption coefficient (αω)), reflectivity (R(ω)), and the real part of the refractive index (n(ω)) at high pressure are also presented.     

Theoretical investigations of the electronic and optical properties of wurtzite and metastable rock-salt ZnO

Based on the density function pseudopotential method, the electronic structures and the optical properties for wurtzite and metastable rock-salt ZnO are comparatively investigated in detail. The differences in electronic structures between the two polymorphs lead to remarkable differences in their optical properties. A negative differential conduction effect is predicted for the metastable rock-salt ZnO. The stronger electron–photon coupling and the wider optical response region in the metastable rock-salt ZnO make it more suitable for optical applications especially in the extremely short-wave region (25–35 nm).     

Theoretical study on optical and electronic properties of bis-dipolar 1,8-naphthalimide derivatives

A series of donor–π–acceptor type of 1,8-naphthalimide derivatives with ethylene as π-conjugated bridges have been designed to explore their optical and electronic properties as luminescent materials for organic light-emitting diodes (OLEDs). The frontier molecular orbital analysis turned out that the vertical electronic transitions of absorption and emission are characteristic as intramolecular charge transfer. The calculations showed that their optical and electronic behaviours are clearly affected by the aromatic substitute groups, but not significantly to the stability of molecules. The calculated results suggest that all the selected candidates are promising as luminescent materials for OLEDs.     

Ti-O共掺杂石墨烯的电子结构和光学性质的理论研究

本文利用基于密度泛函理论的第一性原理方法研究了本征石墨烯和不同掺杂浓度下Ti-O共掺杂石墨烯的电子结构和光学性质,并讨论了其内部的微观机制.研究结果表明:本征石墨烯是一种零带隙材料,狄拉克点在费米能级面上,其在紫外光区的光吸收强度较强.Ti-O共掺杂石墨烯可以很好的打开石墨烯的带隙和提高石墨烯的光催化强度,Ti18-O18@G模型费米能级附近的态密度主要由C-p轨道、Ti-d轨道和O-p轨道杂化而成.Ti18-O18@G模型在可见光区的吸收谱强度最大,主要归因于其内部晶格畸变、带隙被打开和杂质能带的出现,这些因素可以促进电子空穴对的产生和分离,从而使石墨烯在可见光区的光催化能力得到增强.本研究结果可为开发高催化活性的石墨烯提供理论依据.     

块状NiSe2的电学，光学和热力学性质的理论研究

在密度泛函理论框架下通过平面波赝势的第一原理计算,研究了块体材料NiSe2的电学,光学和热力学性质.根据计算得到的立方晶体（空间群：PM3,No：200）的能量-体积曲线,获得了最低能量的最优结构.基于能带结构和电子态密度结构计算的结果表明,NiSe2为半金属.当有电磁波穿过块体NiSe2时,通过非自洽计算,分析介电函数的实部和虚部得到了能量损失函数谱,反射率,吸收谱,折射系数和消光系数.在准谐波德拜模型的基础上,我们还研究了NiSe2的热力学性质.     

High pressure dependence of the electronic properties of bound states in n-type GaAs

High pressure dependence of photoluminescence spectra in n-type doped GaAs, performed at liquid helium temperature, is shown to give some new insight into the electronic structure of bound states in this III–V compound and related alloys. In addition to some expected features, the evidence of several new pressure-induced effects leads to the discussion of some important electronic properties e.g., departure from the Γ_1c minimum proximity for donor levels occuring prior to the Γ-X cross-over, metal-to-nonmetal transition. An unexpected finding in the present study is a clear observation of nitrogen-related intense lines, suggesting a possible systematic N-doping of molecular beam epitaxy-grown GaAs:Si.     

Studies of third-order nonlinear optical properties of C60 by the optical Kerr effect

60 at 1.064 μm is determined by the optical Kerr effect in toluene solution. Values of -6.5×10^-33 esu and 2.0×10^-32 esu for the real and imaginary parts of γ, respectively, are obtained. Based on the experimental results and symmetry constraint, it is concluded that a three-level model is not adequate to describe the third-order nonlinearity of C₆₀. It is also inferred that the non-resonant γ of C₆₀ should be positive in sign, which is in agreement with reported off-resonant measurements of γ of C₆₀ by third-harmonic generation. Received: 3 September 1997/Revised version: 1 December 1997     

Theoretical investigation of electronic and optical properties of andalusite within density functional theory

The electronic and optical properties of andalusite were studied by using quantum-mechanical calculations based on the density functional theory (DFT). The electronic structure shows that andalusite has a direct band gap of 5.01 eV. The complex dielectric function and optical constants, such as extinction coefficient, refractive index, reflectivity and energy-loss spectrum, are calculated. The optical properties of andalusite are discussed based on the band structure calculations. It is shown that the O-2p states and Al-3s states play a major role in optical transitions as initial and final states, respectively.     

Phase transition,electronic and optical properties of III-Sb compounds under pressure

III-V semiconductors are the backbone of optoelectronic industry. Here, we have performed first principle calculations to investigate the structural, electronic and optical properties of III-Sb (III = B, Al, Ga, Sb) compounds under the effect of pressure. The structural phase transition from zincblende to rocksalt phases is determined by the common tangent of the two E–V curves. The obtained results are in good agreement with the available literature. Compounds make electronic transition from semiconductors to metals under pressure. The calculated band structure in zincblende structure was compared with experimental and theoretical findings. Optical properties including real and imaginary parts of the complex dielectric function, frequency-dependent reflectivity and optical conductivity are explained to characterize the optical nature of these compounds in both phases.