第一原理研究界面弛豫对InAs/GaSb超晶格界面结构、能带结构和光学性质的影响

通过广义梯度近似的第一原理全电子相对论计算, 研究了不同界面类型InAs/GaSb超晶格的界面结构、电子和光吸收特性. 由于四原子界面的复杂性和低对称性, 通过对InAs/GaSb超晶格进行电子总能量和应力最小化来确定弛豫界面的结构参数. 计算了InSb, GaAs型界面和非特殊界面(二者交替)超晶格的能带结构和光吸收谱, 考察了超晶格界面层原子发生弛豫的影响.为了证实能带结构的计算结果, 用局域密度近似和Hartree-Fock泛函的平面波方法进行了计算. 对不同界面类型InAs/GaSb超晶格的能带结构计算结果进行了比较, 发现界面Sb原子的化学键和离子性对InAs/GaSb超晶格的界面结构、 能带结构和光学特性起着至关重要的作用.     

HgTe/CdTe superlattices grown by molecular beam epitaxy

In this paper we present results concerning the optical absorption in HgTe-CdTe superlattices. We confirm the narrowing of the superlattice band-gap (the increase of cut-off wavelength, λ_c) compared to the band gap of the equivalent Hg_1?xCd_xTe alloy. We show also, as predicted by the theory, an increase of the cut-off wavelength of the superlattice when the HgTe layer thickness increases. At 300K, the agreement between theory and experiment is fairly good if we consider the onset of the absorption. The λ_c tail shifting towards shorter wavelengths could be explained by the interdiffusion between HgTe and CdTe layers. At 30K, no important change in the I.R. absorption is noticed for all the superlattices.We present for the first time a superlattice exhibiting an absorption in the 8–12 μm window.We have carried out Hall measurements on several superlattices and present for the first time transport properties on these alternate microstructures. The most important features concern the unexpected and not yet understood very high hole mobilities at 10K.     

Quasiparticle states in superconducting superlattices

The energy bands and the global density of states are computed for superconductor / normal-metal superlattices in the clean limit. Dispersion relations are derived for the general case of insulating interfaces, including the mismatch of Fermi velocities and effective band masses. We focus on the influence of finite interface transparency and compare our results with those for transparent superlattices and trilayers. Analogously to the rapid variation on the atomic scale of the energy dispersion with layer thicknesses in transparent superlattices, we find strong oscillations of the almost flat energy bands (transmission resonances) in the case of finite transparency. In small-period transparent superlattices the BCS coherence peak disappears and a similar subgap peak is formed due to the Andreev process. With decreasing interface transparency the characteristic double peak structure in the global density of states develops towards a gapless BCS-like result in the tunnel limit. This effect can be used as a reliable STM probe for interface transparency.     

Interfaces as design tools for short-period InAs/GaSb type-II superlattices for mid-infrared detectors

The effect of interface anisotropy on the electronic structure of InAs/GaSb type-II superlattices is exploited in the design of thin-layer superlattices for mid-IR detection threshold. The design is based on a theoretical envelope function model that incorporates the change of anion and cation species across InAs/GaSb interfaces, in particular, across the preferred InSb interface. The model predicts that a given threshold can be reached for a range of superlattice periods with InAs and GaSb layers as thin as a few monolayers. Although the oscillator strengths are predicted to be larger for thinner period superlattices, the absorption coefficients are comparable because of the compensating effect of larger band widths. However, larger intervalence band separations for thinner-period samples should lead to longer minority electron Auger lifetimes and higher operating temperatures in p-type SLs. In addition, the hole masses for thinner-period samples are on the order the free-electron mass rather than being effectively infinite for the wider period samples. Therefore, holes should also contribute to photoresponse. A number of superlattices with periods ranging from 50.6 to 21.2 Å for the 4 μm detection threshold were grown by molecular beam epitaxy based on the model design. Low temperature photoluminescence and photoresponse spectra confirmed that the superlattice band gaps remained constant at 330 meV although the period changed by the factor of 2.5. Overall, the present study points to the importance of interfaces as a tool in the design and growth of thin superlattices for mid-IR detectors for room temperature operation.     

Ab initio calculation of optical absorption and reflectivity of Si(0 0 1)/SiO2 superlattices with varying interfaces

Using first-principles calculations we investigate the influence of interface modification and layer thicknesses on the optical properties of Si/SiO₂ superlattices. Four interface models with different dangling-bond passivation are considered. The results demonstrate confinement effects not only for the fundamental band gaps but also for the optical properties. While for a large Si layer thickness of the Si/SiO₂ superlattices the interface dependence is small, the calculations show a significant structure dependence for thin Si layers. © 2007 Elsevier Science. All rights reserved.     

Electronic properties of PbS(111) twin boundaries and twinning superlattices

We have studied the electronic properties of single twin boundaries and twinning superlattices in lead sulfide. The results are compared against those obtained previously for such structures based on diamond/zincblende type materials, and substantial differences are noted. It is found that lead sulfide twinning superlattices can have significantly wider or narrower band gaps than the homogeneous material, depending on whether the twin interface is occupied by anion or cation atoms.     

MOVPE Growth and optical characterization of ZnSe/ZnS strained layer superlattices

We have grown ZnSe/ZnS superlattices using low pressure MOVPE. The superlattices were grown onto a relaxed ZnSe buffer and were constituted of 45 periods. The well and barrier thicknesses were chosen from the calculation of critical thicknesses for coherent and free standing situations. Following this analysis we have grown samples with individual ZnSe, ZnS thicknesses of 3 to 9 monolayers.The optical properties of the samples were studied using photoluminescence, photoreflectance and reflectivity experiments. The results of the photoluminescence and photoreflectance experiments are consistent with a free standing model of the strain state, and a typical sketch of potential profile, describing the band structure of such superlattices is proposed. The photoluminescence linewidth is analyzed in terms of interface roughness. The asymmetry of the photoluminescence peaks is modelled using a density of state with a low energy exponential tail, due to the competition between radiative recombination and non-radiative recombination mechanisms. In some samples of lower crystalline quality, bound excitons were observed in the near band edge photoluminescence, which we attribute to impurity interdiffusion, which is favoured by crystalline defects.     

First-principles study of interface relaxation effect on interface and electronic structures of InAs/GaSb superlattices with different interface types

We have implemented first-principles relativistic pseudopotential calculations within general gradient approximation to investigate the structural and electronic properties of quaternary InAs/GaSb superlattices with an InSb or GaAs type of interface. Because of the complexity and low symmetry of the quaternary interfaces, the interface energy and strain in the InAs/GaSb superlattice system have been calculated to determine the equilibrium interface structural parameters. The band structures of InAs/GaSb superlattices with InSb and GaAs interfaces have been calculated with respect to the lattice constant and atomic position relaxations of the superlattice interfaces. The calculation of the relativistic Hartree–Fock pseudopotential in local density approximation has also been performed to verify the calculated band structure results that have been predicted in other empirical theories. The calculated band structures of InAs/GaSb superlattices with different types of interface (InSb or GaAs) have been systematically compared. We find that the virtual–crystal approximation fails to properly describe the quaternary InAs/GaSb superlattice system, and the chemical bonding and ionicity of anion atoms are essential in determining the interface and electronic structures of InAs/GaSb superlattice system.     

Search target band gap with inverse band structure approach for complex superlattices

Because it is too difficult to pick out the needed structures from the vast possible configurations, complex superlattices have not been studied well for a long time. In this paper, an inverse band structure (IBS) approach which combined genetic algorithm search method with an empirical spds* tight-binding energy band calculation to address this problem is presented. Needed direct energy band gaps of Ga(Al)As complex superlattices are found by using this approach. It can be found that the band gap value can be same for different superlattice structures, but other properties of these complex superlattices could be different.     

GAAS-ALGAS superlattice band structure under hydrostatic pressure: An analysis based on the envelope function approximation

We propose new interface connection rules to determine the electronic properties of superlattices. Although similar to the so-called two-band model, these new rules are more general. Our approach is used to study the electronic structure of superlattices under high hydrostatic pressure. In our model, the influence of the pressure is taken into account by considering the modification of the energy gap and layer width of each material separately. It is demonstrated that the low value observed in the experimental determination of the pressure coefficient θ^SL of the GaAs layers is a consequence of the increasing rigidity of the energy band for energies away from the edges. Moreover the apparent homogeneity of θ^SL (GaAs) is the result of two opposing effects—the variation of the band rigidity and the narrowing of the layer thickness—which compensate each other.     

Interface corrugation effect on the polarization anisotropy of photoluminescence from (311)A GaAs/AlAs short-period superlattices

Studying GaAs/AlAs superlattices containing a quantum-well-wire array revealed photoluminescence polarization anisotropy for samples with GaAs layers less than 21 Å thick. It was found that polarization for a thickness of more than 40 Å was mainly due to valence band anisotropy, whereas polarization for a thickness of less than 21 Å was equally attributable to both valence band anisotropy and anisotropy associated with interface corrugation. For a GaAs layer thickness of less than 21 Å, a blueshift of the Γ electron-Γ heavy hole transition was observed. In this transition, the position of the peak of photoluminescence from the GaAs/AlAs (311)A superlattices containing a quantum-well-wire array is shifted toward higher energies compared to the (311)B and (100) superlattices containing no quantum-well wire with the same GaAs layer thickness. The conclusion was made that a blueshift is observed in GaAs/AlAs superlattices with GaAs layers less than 21 Å thick and a red-shift is observed when the thickness is larger than 43 Å.     

a-Si:H/a-SiNx:H超晶格中空间电势分布和光电导的理论计算

本文从a-Si:H体材料的缺陷态模型出发,考虑在a-Si:H/a-SiN_x:H超晶格中由于空间电荷转移掺杂效应,以及界面不对称引起的a-Si:H阱层的能带下降和弯曲,严格求解空间电势分布和电荷分布,发现a-Si:H阱层中能带的下降值远大于由界面电荷不对称所引起的两端电势能差,且随转移到阱层中的电荷总量的变化非常敏感。空间电荷分布比较平缓,当不对称参数K=0.9时,空间电荷浓度的最大差值不到两倍。在此基础上,计算了超晶格中光电导的温度曲线,发现引起超晶格中暗电导和光电导相对于单层膜增大的主要原因是转移电荷量的多少,而界面电荷不对称的影响则小得多。计算中对带尾态采用Simmons-Taylor理论,考虑a-Si:H中悬挂键的相关性,并用巨正则分布讨论其在复合过程中的行为。 关键词：     

Photoluminescence and the structure of heterointerfaces of (311)A-and (311)B-oriented GaAs/AlAs superlattices

GaAs/AlAs superlattices grown simultaneously on GaAs substrates with the (311)A and (311)B orientations have been studied by photoluminescence and high-resolution transmission electron microscopy with a Fourier analysis of images. A periodic interface corrugation is observed for (311)B superlattices. A comparison of the structure of (311)A and (311)B superlattices indicates that the corrugation occurs in both cases and its period along the $[01\overline 1 ]$ direction is equal to 3.2 nm. The corrugation is less pronounced in (311)B superlattices, wherein it exhibits an additional modulation (long-wavelength disorder) with the characteristic lateral size exceeding 10 nm. The vertical correlation of regions rich in GaAs and AlAs, which is well observed in (311)A superlattices, is weak in (311)B superlattices due to the occurrence of long-wavelength disorder. The optical properties of (311)B superlattices are similar to those of (100) ones and differ radically from those of (311)A superlattices. As distinct from (311)B, strong photoluminescence polarization anisotropy is observed for (311)A superlattices. It is shown that it is the interface corrugation rather than the crystallographic (311) surface orientation that determines the optical properties of (311)A corrugated superlattices with thin GaAs and AlAs layers.     

Band structure of non-ideal semiconductor superlattices

An ideal superlattice is an array of two (or more) alternating layers of materials with a single period, fixed barrier height and infinitely abrupt interfaces. A real superlattice differs from an ideal one in many aspects and this affects the band structure. They include unsharp interfaces, interface disorder, small fluctuations in thicknesses of quantum wells (barriers) and in the potential barrier heights from layer to layer. The band structure of superlattices in these realistic cases have been investigated. The relevance of these non-ideal cases to the shifting of the ground-state energy of the electrons, holes, and the effective energy gap are also discussed.     

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.     

Multiband polaritonic filter made of piezoelectric superlattices

The polaritonic band structures and transmission spectra of piezoelectric-modulated superlattices are investigated for a variety of supercell configurations. In the absence of a defect layer a polaritonic-like band gap exists and relative band gap can reach as large as 19% for superlattices made of LiNbO₃. In the presence of a defect layer, the positions and number of defect modes can be controlled directly by the number of domains in a supercell, the widths of defect modes are determined by layer thickness difference between defect domain and the periodic domain. Such uniformly distributed in-gap modes make them ideal candidates for the potential multiband filters.     

Dynamical self-assembly of nanocrystal superlattices during colloidal droplet evaporation by in situ small angle x-ray scattering

The nucleation and growth kinetics of highly ordered gold nanocrystal superlattices during the evaporation of nanocrystal colloidal droplets was elucidated by in situ time-resolved small-angle x-ray scattering. We demonstrated for the first time that the evaporation rate can affect the dimensionality of the superlattices. The formation of two-dimensional nanocrystal superlattices at the liquid-air interface of the droplet has exponential growth kinetics that originates from interface crushing.     

超晶格和层状结构传热特性的连续模型及其在能源材料设计中的应用

层状材料和超晶格结构为提高热电材料和隔热涂层提供了新的设计思路, 并成为最近的研究热点. 应用连续波动方程和线性阻尼理论, 本文研究了此类材料中的声子输运特性. 给出了在整个相空间里的界面调制和声子局域化效应, 得出了超晶格材料热导率的上极限和下极限; 同时, 分析表明界面锐化加强了声子带隙, 使得部分模态的声子局域化加强. 最后, 通过对石墨烯/氮化硼超晶格(G/hBN)和硅/锗超晶格的分子模拟(Si/Ge), 验证了该理论模型. 该方法适用于所有的层状材料和超晶格结构, 对此类新能源材料的设计提供了普适的设计思路.     

Electrostatic and magnetostatic modes in semiconductor superlattices

We present a study of interface optical phonons and magnetostatic modes in semiconductor superlattices. We first review the propagation of longitudinal waves propagating parallel to the superlattice axis in order to show the similarities and differences between these and the interface modes just mentioned. The interface modes are discussed with the aim to interpret experiments carried out with superlattices of diluted magnetic semiconductors.