Phonon-assisted two-photon transitions in semiconductors

The effect of the non-parabolicity of the energy bands on the indirect two-photon transition is theoretically studied. An expression for the absorption coefficient valid both near and far from the energy gap is given. Numerical results, compared with recent experimental data on AgCl, show that the dominant transition mechanisms are of the allowed-allowed type near and far from the edge.     

Excitons and electron-hole plasma in InSe

The spontaneous emission from either thin or thick samples of layered indirect-gap InSe semiconductor under dye laser excitation has been investigated either above or below the critical Mott density. The observed spectra consist of five bands in the near infrared region; four of them are localized in the energy range between the direct and the indirect gap and one only lies below the indirect energy gap. These bands can be associated with cooperative indirect and direct excitonic transitions and with electronhole plasma recombinations.     

Non-linear photo-induced desorption of GaP

Laser-induced desorption of P from GaP at various photon energies near the absorption edge has been measured. The desorption yield is found to start increasing above a certain threshold laser fluence, of which the dependence on the photon energy exhibits a sharp dip near the indirect band gap besides a gradually decreasing component from the indirect band gap to the direct band gap energy. The sharp dip is ascribed to desorption induced by dense excitation of the surface states.     

The behavior of the electron energy bands in solid solutions of GaP and ZnSe

Detailed optical measurements near the band gap of the system GaP-ZnSe have provided evidence for sharp decreases in the energy band gaps for small levels of solution, here studied for compositions close to pure GaP. This is seen for both the indirect gap and the direct gap near the pure GaP end. Similar behavior has been observed in other solid solutions of systems having different valences. Deviations from the behavior proposed by Fischer, Glicksman and Van Vechten are suggested as due to the effect on electron energy states of the effective high density of ions at dilute solution levels.     

p型掺杂Si/Ge量子点的电子拉曼散射(英文)

在本文中我们首次报道了p型掺杂的自组织Si/Ge量子点中空穴能级子带间的电子拉曼散射,此电子跃迁的能量为105meV。Si/Ge量子点Ge Ge模的共振拉曼散射表明此空穴能级间的电子拉曼散射与Γ点附近的E0(≈2.52eV)发生了共振,而E1的能量小于2.3eV.变温实验和偏振实验进一步证实了我们的指认。所有观测的实验数据与6 bandk·p能带结构理论的计算结果吻合得很好。     

点缺陷对单层MoS2电子结构及光学性质的影响研究

采用基于第一性原理的贋势平面波方法,对不同类型点缺陷单层MoS2电子结构、能带结构、态密度和光学性质进行计算。计算结果表明：单层MoS2属于直接带隙半导体,禁带宽度为1.749ev,V-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.671eV的p型半导体,V-S缺陷MoS2的带隙变窄为Eg=0.974eV,S-Mo缺陷的存在使得MoS2转化为间接带隙Eg=0.482eV; Mo-S缺陷形成Eg=0.969eV直接带隙半导体,费米能级上移靠近价带。 费米能级附近的电子态密度主要由Mo的4d态和s的3p态电子贡献。光学性质计算表明：空位缺陷对MoS2的光学性质影响最为显著,可以增大MoS2的静态介电常数、折射率n0和反射率,降低吸收系数和能量损失。     

Scattering spectra in orthorhombic indium bromide under resonant excitation

Emission spectra in indirect gap InBr are measured at liquid helium temperature under Ar⁺ laser excitation. They consist of many weak lines up to 20 with LO phonon energy (16.4 meV) spacing. They shift with incident laser lines. Even-numbered lines are stronger than odd-numbered lines. They show resonant enhancements when photon energy of scattered light is near the direct exciton energy, 2.33 eV.     

Indirect gap luminescence from tellurium-doped gallium antimonide

Photoluminescence spectra of tellurium-doped GaSb samples are reported for 1.06 μm laser Q-switched excitation. Room temperature data are reported for excitation levels up to 1 MW cm^?2. Besides the direct gap emission the data show an additional peak at an energy corresponding to the L-Γ indirect gap. It is suggested that this additional peak is associated with tellurium impurity levels located near the L conduction band minima.     

Bolometric measurement of the far-infrared absorption spectrum of single-crystal tetrathiafulvalene-tetracyanoquinodimethane

The far-infrared absorption spectrum of single-crystal TTF-TCNQ has been measured with high resolution by using the crystal as a bolometric detector at 7 K. The spectrum contains weak lattice modes, stronger intra-molecular modes with splittings due possibly to electron-phonon interactions, a direct gap near 300 cm^?1, a possible indirect gap near 100 cm^?1, and a possible pinned Fröhlich mode at low energy.     

Theory of direct optical transitions in an optical indirect semiconductor with a superlattice structure

Starting from a model of an indirect optical semiconductor with two bands, the electron states are calculated in the presence of an additional periodic one-dimensional potential (superlattice) in the semiconductor material. These states are used to determine the transition probability connected with the absorption of a photon. This transition corresponds to an optical direct transition — no phonon takes part in this process. The optical direct and optical indirect transitions are compared. For optical frequencies near the band gap one expects only direct transitions, whereby the optical indirect transitions may be neglected.     

Effect of γ-irradiation on optical and chemical properties of CR-39 polymer

CR-39 polymer samples were irradiated with γ-irradiation up to dose ranging from 500 to 2000 kGy. The virgin and γ-irradiated polymer samples were investigated using UV–visible spectroscopy and Fourier transform infrared (FTIR) spectroscopy. In the present work, the Urbach energy was calculated using the Urbach edge method. Also, the direct and indirect energy band gaps in virgin and γ-irradiated CR-39 polymer samples were calculated. The values of indirect energy band gap were found to be lower than the corresponding values of direct energy band gap. The decrease in the optical energy band gap with increasing γ-irradiation dose was discussed on the basis of γ-irradiation-induced modifications in CR-39 polymer. The correlation between optical energy band gap and the number of carbon atoms in a cluster with modified Tauc's equation was also discussed. The FTIR spectra show considerable changes due to γ-irradiation, indicating that the detector is not chemically stable.     

用赝势微扰法计算某些半导体的能带结构(用于GaAs,GaP和Ga[As1-xPx]合金)

用赝势微扰法计算了GaAs,GaP和Ga[As_1-xP_x]合金的能带。赝势选择的原则是使计算所得直接能隙和间接能隙与实验值相符合。计算结果表明,不但能带次序准确,而且与室温下的实验值符合得很好。基于由GaAs到GaP晶格常数和赝势是线性变化的假设,计算了GaP含量为20％,50％和80％时Ga[As_1-xP_x]合金的能带。当GaP含量为41％时,直接能隙和间接能隙相等,这一数值刚好是Spitzer和Fenner的实验值的平均值。此时,由于很好满足光激射器p-n结所要求的条件,因此可望在光激射器中得到应用,它们的能带也就有一定的参考价值。     

The refractive index enhancement at Eg in narrow-gap semiconductors: comparison between the interband absorption edge and the oscillator model

A comparison is made between the refractive index enhancement near the M₀-type absorption edge in direct narrow-gap semiconductors and the dispersive structure of a Lorentz oscillator. Phenomenologically, both absorptive structures can be described by three parameters, and the analogy between both models concerning n(E) is discussed. Examples for the predicted dependencies are given. With increasing energy gap the n(E) enhancement becomes related to discrete excitonic bands rather than to free-to-free transitions, thereby undergoing a spectral shift from energies above gap to energies below gap.     

高压下ZnS的电子结构和性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现，随着外界压强的增大，晶格常数和键长在不断缩小，从S原子向Zn原子转移的电荷越来越少，Zn—S键的共价性逐渐增强，Zn原子和S原子的态密度都有不同程度的变化，而且还有向低能量移动的趋势. 当外界压强达到24GPA时，ZnS从直接带隙半导体变成间接带隙半导体，而且随着压强的增大，间接带隙逐渐变小，直接带隙逐渐增大. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

二维共价有机骨架中的直接激子和间接激子

本文利用基于GW方法和Bethe-Salpeter方程的第一性原理计算,研究了两种二维共价有机骨架材料(COF)的激发态性质. 单层COF是直接带隙材料,而体相COF呈现间接带隙. 根据直接激子计算的体相COF的光学带隙和吸收光谱与实验一致,而由位于导带底的光生电子和位于价带顶的空穴形成的间接激子能量的理论计算值远低于实验荧光光谱的测量值. 研究表明,可以排除间接带隙COF材料的发光由声子主导的可能性. 研究认为体相COF的发光可能源于缺陷处直接激子的复合. 体相COF的AA堆叠结构导致其带隙是间接的. 如果将堆叠方式由AA变成AB,体相COF将转变成直接带隙材料,它的发光效率可能会增强.     

Luminescence study of Si/Ge quantum dots

We present a photoluminescence (PL) study of Ge quantum dots embedded in Si. Two different types of recombination processes related to the Ge quantum dots are observed in temperature-dependent PL measurements. The Ge dot-related luminescence peak near 0.80 eV is ascribed to the spatially indirect recombination in the type-II band lineup, while a high-energy peak near 0.85 eV has its origin in the spatially direct recombination. A transition from the spatially indirect to the spatially direct recombination is observed as the temperature is increased. The PL dependence of the excitation power shows an upshift of the Ge quantum dot emission energy with increasing excitation power density. The blueshift is ascribed to band bending at the type-II Si/Ge interface at high carrier densities. Comparison is made with results derived from measurements on uncapped samples. For these uncapped samples, no energy shifts due to excitation power or temperatures are observed in contrast to the capped samples.     

Indirect-direct band gap transition of two-dimensional arsenic layered semiconductors—cousins of black phosphorus

The monolayer arsenic in the puckered honeycomb structure was recently predicted to be a stable two-dimensional layered semiconductor and therefore named arsenene. Unfortunately, it has an indirect band gap, which limits its practical application. Using first-principles calculations, we show that the band gaps of few-layer arsenic have an indirect-direct transition as the number of arsenic layers(n) increases from n=1 to n=2. As n increases from n=2 to infinity, the stacking of the puckered honeycomb arsenic layers forms the orthorhombic arsenic crystal ??-As, arsenolamprite), which has a similar structure to the black phosphorus and also has a direct band gap. This indirect-direct transition stems from the distinct quantum-confinement effect on the indirect and direct band-edge states with different wavefunction distribution. The strain effect on these electronic states is also studied, showing that the in-plane strains can induce very different shift of the indirect and direct band edges, and thus inducing an indirect-direct band gap transition too. The band gap dependence on strain is non-monotonic, with both positive and negative deformation potentials. Although the gap of arsenene opens between As p-p bands, the spin-orbit interaction decreases the gap by only 0.02 e V, which is much smaller than the decrease in Ga As with an s-p band gap. The calculated band gaps of arsenene and ?-As using the hybrid functional are 1.4 and 0.4 e V respectively, which are comparable to those of phosphorene and black phosphorus.     

铁电体SrBi2Nb2O2电子能带结构的第一性原理研究

采用第一性原理的方法计算了SrBi₂Nb_2O.9（SBN）的顺电相、铁电相的电子结构.顺电相是间接带隙, 铁电相是直接带隙，它们的大小分别为1.57和2.23 eV.顺电相和铁电相的价带顶均主要来自于O₂p态的贡献.而顺电相和铁电相的导带底则分别来自Nb₄d态和Bi₆p态的贡献.计算表明SBN铁电相的低的漏电流与Bi 6p轨道有关.由顺电相到铁电相时，Nb₄d和O_{2 关键词： 顺电相 铁电相 态密度 电子能带结构}     

研究价涨落化合物的一种新方法

本文讨论两种典型的价涨落化合物——SmB₆和SmS——的基态性质。由于Sm离子上的定域的直接d-f杂化被反演对称性禁戒,本文采用声子中介的定域的非直接d-f杂化模型。采用正则变换方法处理声子中介的d-f杂化项,得到一个“小极化子”类型的有效哈密顿量。应用自洽场近似处理这个有效哈密顿量,得出基态时的非零能隙和f能级的非整数占有数。这些结果可用以解释在SmB₆和SmS中观察到的小能隙和价涨落现象。 关键词：     

Tuning electronic properties of the S_2/graphene heterojunction by strains from density functional theory

Based on the density functional calculations, the structural and electronic properties of the WS_2/graphene heterojunction under different strains are investigated. The calculated results show that unlike the free mono-layer WS_2, the monolayer WS_2 in the equilibrium WS_2/graphene heterojunctionis characterized by indirect band gap due to the weak van der Waals interaction. The height of the schottky barrier for the WS_2/graphene heterojunction is 0.13 eV, which is lower than the conventional metal/MoS_2 contact. Moreover, the band properties and height of schottky barrier for WS_2/graphene heterojunction can be tuned by strain. It is found that the height of the schottky barrier can be tuned to be near zero under an in-plane compressive strain, and the band gap of the WS_2 in the heterojunction is turned into a direct band gap from the indirect band gap with the increasing schottky barrier height under an in-plane tensile strain. Our calculation results may provide a potential guidance for designing and fabricating the WS_(2~-)based field effect transistors.