Effect of Band Nonparabolicity on the Inter Band Tunneling in Semiconductors

A simple yet generalized theory is developed to study inter band tunneling property of narrow band gap III–V compound semiconductors. The band structures of these low band gap semiconductors with sufficiently separated split-off valance band are usually described by the three energy band model of Kane, so this has been adopted here for the analysis of interband tunneling property in the case of InAs, InSb, and In_1-xGa_xAs_yP_1-y lattice matched to InP as representative direct band gap semiconductors having varied split-off valence band compared to their bulk state band gap energy. It has been found that the magnitude of tunneling rate from heavy hole decreases with increasing band nonparabolicity and the impact is more significant at high electric field in the three-band model of Kane than those with simple parabolic energy band approximations reflecting the direct influence of energy band parameters on inter band tunneling transitions. With proper consideration of band nonparabolicity, the results of the analysis of tunneling rate of these narrow gap materials show significant deviations from the results when simple parabolic band approximation is considered. The exact physical basis of the sources of deviation in the nonparabolic case from the corresponding parabolic band approximations is discussed in association to band coupling effect, transverse energy dependence, and the interplay between them. Moreover, under certain limiting conditions, our results reduce to the well-known results of parabolic band approximation and thus providing an indirect test to the accuracy of our generalized formulations.     

经验调整分区变分能带计算方法和合金能带的计算

本文提出了一种经验调整分区变分能带计算方法。它通过球外势的调整来使算得的能带更接近于实验结果。应用这一方法计算了锗和硅的能带。所得结果和实验值吻合得很好。针对在不同势场区域内用不同方法计算的特点,我们又提出了计算合金固溶体能带的新模型。运用同样的调整参数来计算锗硅合金的能带,获得了比OPW法更好的结果,从而说明这是一种有效的能带计算方法,可望在其它领域中获得更多的应用。 关键词：     

A model for the band gap energy of the N-rich GaN1−xAsx (0<x≤0.07) and the As-rich GaN1−xAsx (0.95≤x≤1)

In this paper, a model for the band gap energy of the N-rich GaNAs (0<x≤0.07) and the As-rich GaNAs (0.95<x≤1) is developed. For the N-rich GaNAs, The parameters describing the variation of the CBM and the VBM in the N-rich GaNAs are obtained by fitting the experimental data. For the As-rich GaNAs, the parameters in the model are obtained by fitting the experimental data of the band gap energy. It is found that the band gap evolution of the N-rich energy is different from that of the As-rich band gap energy. The model may be used to calculate the band gap energy of other dilute group III-N–V nitrides.     

Influence of In-N Clusters on Band Gap Energy of Dilute Nitride In_xGa_(1-x)N_yAs_(1-y)

The In-N clusters form in the dilute nitride InxGa1-xNy As1-yalloys after annealing.It is found that the formation of the In-N clusters not only raises the N levels lying above the conduction band minimum(CBM)of In GaA s,but also raises the N levels below the CBM of In GaA s,leading to the variation of the impurity-host interaction.The blueshift of the band gap energy is relative to the variation of the impurity-host interaction.In order to describe the blueshift of the band gap energy due to the formation of the In-N clusters,a model is developed.It is found that the model can describe the blueshift of the band gap energy well.In addition,it is found the blueshift of the band gap energy due to the atom interdiffusion at the interface can be larger than that due to the formation of the In-N clusters.     

Mn掺杂6H-SiC的第一性原理研究

本文通过密度泛函理论第一性原理平面波超软赝势计算方法计算了Mn掺杂6H-SiC的电子结构与光学性质。计算结果显示掺杂Mn后的6H-SiC为间接带隙p型半导体,且带隙较本征体有所降低,带隙由2.022 eV降为0.602 eV,电子从价带跃迁所需能量减少。掺杂后的Mn的3d能级在能带结构中以杂质能级出现,提高了载流子浓度,导电性增强。光学性质研究中,掺杂Mn后的介电函数虚部在低能处增加,电子激发态数量增多,跃迁概率增大。掺杂后的光吸收谱能量初值也较未掺杂的3.1 eV扩展到0 eV,反射谱发生红移。由于禁带宽度的降低使得光电导率起始范围得到扩展。     

The electronic bandstructure of CdO by the augmented plane wave method

An augmented plane wave calculation of the energy bands of CdO has been performed using two ionicities (0 and ± 1). Energy bands are found to be sensitive to the degree of ionicity assumed.The band structure for ionicity 0 is like that of a metal and the Fermi energy lies inside the conduction band whereas for ionicity ±1, the band structure is like that of a semiconductor and the Fermi energy lies in the Γ-Σ gap just above the valence band maxima at Σ₄.     

一种由自由电子能带模型计算费米能级的方法

对面心立方（fcc)、体心立方（bcc)和六角密堆积（hcp)三种不同结构的晶体,在假设它们的原胞中包含8个价电子并将价电子近似为自由电子的情况下,采用“自由电子气理论”和“自由电子能带模型”,研究其根据费米球确定的费米能级EF与根据自由电子能带模型计算的平均键能Em。研究结果表明,由自由电子能带模型计算所得3种不同结构晶体（因而电子密度也不一样）的平均键能Em等于各自自由电子系统的费米能级EF。平均键能Em是我们在异质结带阶理论计算中建议的一种参考能级,研究结果在深化对平均键能Em物理实质认识的同时,提供了一种借助于自由电子能带模型计算自由电子系统费米能级EF的新方法。     

双色光晶格势阱中玻色-爱因斯坦凝聚体的Landau-Zener隧穿行为

考虑玻色-爱因斯坦凝聚体局限于周期性的双色光晶格势阱中,研究其中的Bloch能带结构、第一能隙和第二能隙的Landau-Zener隧穿行为.结果表明,随着双色光晶格势阱的主、次晶格相位差从0增加到π,Bloch能带中第一能隙宽度逐渐增加,而第二能隙宽度逐渐减小.同时发现,双色光晶格势阱的主、次晶格深度及其相位差对第一能隙和第二能隙的Landau-Zener隧穿性质有重要的影响.     

Frequency average loss factors of plates and shells

This paper describes a thorough investigation of the measurement of frequency band average loss factors of structural components for use in the statistical energy analysis (SEA) method of computation of vibration levels. The “traditional” method of measurement is to excite the structure by a random force having a flat spectral density in the frequency band of interest. The force is then cut off and the decay of the modes excited in the band is noted. The average loss factor is deduced from the decay curve. The alternative energy method is the subject of this study. In this test the power input from the band limited random force is measured and the spatial average vibration level of the structure is estimated from several surface accelerometers. It is shown that when the modes in the band have similar loss factors (as is usually the case) the energy method gives a result which is very close to that obtained from the decay method. These in turn are close to the arithmetic average of the loss factors of the individual modes in the band. It is shown that only when the band contains one or two very lightly damped modes amongst several more heavily damped modes is there a difference between the two methods. In this case it is better to use the energy result in the SEA calculations.     

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.     

完整和非完整固体的电子结构

在过去十年中,单电子能带理论取得了重大的进展。现在,已不仅可以将能带结构,并且可以将用能量本征函数计算的各种物理的期望值,与精密的实验测量相比较。意图为基态的单粒子能带描述准备严格基础的由Hohenberg,Kohn和Sham创始的局域密度泛函理论,也提供了从第一性原理出发的准确而有用的计算方法。本文评述局域密度泛函(LDF)理论—能带方法的新近进展。我们首先对于理论的背景作一般性的介绍,然后通过对于各种物理系统的应用的讨论,让读者了解,它们所取得的成就。     

高压下AlN的电子结构和光学性质

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,利用第一性原理计算了不同压强下六方纤锌矿结构AlN晶体的晶格常数、总能量、电子态密度、能带结构、光反射系数与吸收系数。通过比较能带结构的变化行为,得出 AlN在16.7Gpa附近存在等结构相变,即由直接带隙结构转变为间接带隙结构。同时,结合高压下的态密度分布图和能级移动情况,分析了AlN在高压下的光学性质,吸收谱有向高能端移动(蓝移) 的趋势。     

B与N掺杂对单层石墨纳米带自旋极化输运的影响

通过第一性原理计算研究了具有锯齿状边沿并且具有反铁磁构型的单层石墨纳米带的自旋极化输运.研究发现,在中心散射区同一位置掺入单个B和N原子,尽管对整个体系磁矩的影响完全相同,但对两个自旋分量电流的影响却完全相反.掺B时,自旋向上的电流显著大于自旋向下的电流;而掺N时,自旋向下的电流显著大于自旋向上的电流.这是由于不管掺B还是掺N都将打破自旋简并,使得导带和价带中自旋向上的能级比自旋向下的能级更高.掺B引入空穴,使完全占据的价带变为部分占据,从而自旋向上的能级正好处于费米能级,使得电子透射能力更强、电流更大,而自旋向下的能级则离费米能级较远使电子透射的能力较弱.掺N则引入电子,使得原来全空的导带变为部分占据,从而费米能级穿过导带中自旋向下的能级,使得自旋向下的电子比自旋向上的电子透射能力更强. 关键词： 自旋极化输运 单层石墨纳米带 第一性原理 非平衡格林函数     

高压下AlN的电子结构和光学性质

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，利用第一性原理计算了不同压强下六方纤锌矿结构AlN晶体的晶格常数、总能量、电子态密度、能带结构、光反射系数与吸收系数。通过比较能带结构的变化行为，得出 AlN在16.7Gpa附近存在等结构相变，即由直接带隙结构转变为间接带隙结构。同时，结合高压下的态密度分布图和能级移动情况，分析了AlN在高压下的光学性质，吸收谱有向高能端移动(蓝移) 的趋势。     

Na掺杂反式聚乙炔中的孤子晶格的能谱与电子束缚态

从离散的ＳＳＨ模型出发，考虑了链内的电子相互作用，以及由杂质和周围链上的荷电孤子产生的库仑势的影响，探讨了各种掺杂浓度的反式聚乙炔中孤子晶格的能谱与电子束缚态。计算结果表明：在孤子晶格的能谱中，在价带底有两条定域能级，在导带顶存在着多个电子束缚态，随掺杂浓度的升高，束缚态的局域性减弱，禁带中的孤子能级形成孤子能带。当掺杂浓度高达１６．６７％时，所有的电子束缚态都消失，转变为扩展态。孤子晶格的禁带宽度随着掺杂浓度的增加而增大，最高占据态与导带底之间的能隙则随之逐渐减小。孤子能带底与价带顶之间的能隙在临界浓度附近有一极大值。还讨论了电子－电子相互作用对孤子晶格能谱的影响。 关键词：     

碘化铯晶体中电子型色心的电子结构研究

运用以密度泛函理论为基础的相对论性离散变分方法(DV-Xα)模拟计算了完整的和含有F心、F+心以及F2心的碘化铯(CsI)晶体的电子结构,得到了含F心和F+心以及F2心的CsI晶体电子态密度分布以及它们可能产生的光学跃迁模式.计算结果表明,含F心和F2心的CsI晶体的禁带宽度明显变窄,F心和F2心的能级都出现在禁带中并且作为施主能级位于导带底部,利用过渡态理论计算得到其能级向Cs的5d轨道发生光学跃迁,能量跃迁值分别为1.69eV和1.15eV,该结果与实验结果完全一致,F+心没有能级出现在禁带中.计算结果从理论上成功地解释了碘化铯晶体经过辐照后电子型色心所产生的吸收带起源问题.     

气体吸附对硅锗异质结纳米线电子结构与光学性质的影响

基于密度泛函理论体系下的广义梯度近似(GGA),采用第一性原理方法探讨了沿[112]晶向的硅锗异质结纳米线作为气体传感器检测CO,CO₂和Cl₂的能力,着重计算了其吸附气体分子前后的吸附能、能带结构与光学性质.几何结构优化计算表明：不同硅锗组分的[112]晶向的硅锗纳米线对CO,CO₂和Cl₂分子的吸附能的绝对值在0.001 eV至1.36 eV之间,其中Si₂₄Ge₃₆H₃₂对CO₂气体的吸附能最大,气敏性能最好.能带结构计算表明：吸附CO和CO₂分子的[112]晶向硅锗纳米线能带的简并度明显减小,带隙变化较小;而吸附Cl₂分子后的价带顶与导带底之间产生了杂质能级使其带隙减小.光学性质计算表明：Si₂₄Ge₃₆H₃₂纳米线吸附CO, CO₂和Cl₂分子后的光学...     

折射/谐衍射红外双波段成像光谱仪系统研究

为了获取足够的目标信息,充分利用中波红外和长波红外的光谱信息,建立了谐衍射中、长波红外超光谱成像系统.利用谐衍射元件独特的色散特性,将谐衍射透镜应用于中、长波红外超光谱成像系统中,使系统在中波红外3.7—4.8 μm和长波红外8—12 μm的2个红外大气窗口内获取数百个光谱图像.设计结果表明,中波红外波段,在18对线/mm处光学系统的调制传递函数(MTF)大于0.55,长波红外波段,在13对线/mm处光学系统的MTF大于0.5,光学系统的衍射环绕能,在中波红外波段30 μm半径范围内大于85%,在长波红外     

基于小波分解的岩石破坏次声信息特征研究

次声探测是近年来在自然灾害临灾预警领域兴起的一种新方法,具有广阔的前景。为了研究岩石破坏次声信息特性,在室内试验的基础上采集了砂岩试件破坏前的次声信号,借助小波分析方法对信号的能量特征进行了分析。结果表明:岩石变形破坏次声信号能量主要集中在4～8 Hz的中频带和8～16 Hz的高频带两个频率范围内,中频带能量大于高频带能量,同时在低频带0～4 Hz内也存在一定的能量分布。随着岩石变形破坏程度的增加,次声信号的中低频带能量在相对减少,在岩石临近破坏前,次声信号的中低频带能量与高频带能量的比值接近1。上述特征的发现,为岩石破坏次声信号识别以及破坏前兆预警提供了重要依据。     

On the electron energy spectrum in heavily doped non-parabolic semiconductors

An attempt is made to present a simple theoretical analysis of the energy-wave vector dispersion relation of the conduction electrons in heavily doped non-parabolic semiconductors forming band tails. We observe that the complex energy spectrum in doped small-gap materials whose unperturbed conduction band is described by the three band model of Kane is due to the interaction of the impurity atoms in the tail with the spin-orbit splitting constant of the valence band (Δ), For band-gap (E_g)<Δ the imaginary part predominates which tails in to the conduction band. For the opposite inequality the real part comes in to play which tails in to the split-off band. In the absence of the band tailing effect, the imaginary part of the complex energy spectrum vanishes and the same is also true for doped two-band Kane-type and parabolic energy bands respectively. The present formulation helps us in investigating the Boltzmann transport equation dependent transport properties of degenerate semiconductors and are expected to agree better with experiments. The well-known results of unperturbed three and two band models of Kane together with wide-gap parabolic energy bands have been obtained as special cases of our generalized analysis under certain limiting conditions.