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.     

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.     

Raman study of interface modes in GaSb/InAs superlattices with controlled interface composition

We have performed a Raman scattering study of GaSb/InAs superlattices grown by MOVPE using different gas switching sequences to control the interface type. The identification of an InSb interface mode, clearly resolved already at room temperature, has been revised. A strongly localised GaAs-like interface mode has been used for the first time to characterise sequentially grown interfaces in an independent and selective way.     

(InAs)1/(GaSb)1超晶格原子链的第一原理研究

利用第一原理平面波赝势法, 对(InAs)₁/(GaSb)₁超晶格原子链的原子结构、力学特性、电子能带结构、 声子结构和光学特性进行研究, 并结合密度泛函理论数值原子轨道赝势法和非平衡格林函数法计算量子输运特性. 与二维层结构的(InAs)₁/(GaSb)₁超晶格相比, (InAs)₁/(GaSb)₁超晶格原子链的能带结构有明显不同, 在某些情况下表现为金属能带特性. 对理想条件下(InAs)₁/(GaSb)₁ 超晶格原子链的力学强度计算表明, 该结构可承受的应变高达 ε=0.19. 通过对声子结构的完整布里渊区分析, 研究了(InAs)₁/(GaSb)₁超晶格原子链的结构稳定性. 对两端接触电极为Al纳米线的InAs/GaSb超晶格原子链的电子输运特性计算表明, 电导随链长和应变的改变而发生非单调变化.光吸收谱的计算结果表现出在红外波段具有陡峭吸收边, 截止波长随超晶格原子链的结构而变化.预计InAs/GaSb超晶格原子链可应用于红外光电子纳米器件, 通过改变超晶格原子链的结构来调节光电响应波段.     

The electronic structure of InAs/GaSb(001) superlattices-two dimensional effects

Detailed calculations of the two dimensional effects in the electronic structure of InAs/GaSb(001)superlattices are presented for the first time. Comparison of the calculated thickness dependence of the superlattice band gap with optical absorption measurements shows that, at the Γ-point, the conduction band edge of InAs lies about 60 meV below the valence band edge of GaSb. Eigenfunctions of the highest light and heavy hole bands, and the lowest two conduction bands exhibit spatially confined nature in the GaSb and InAs regions respectively, thus establishing the two-dimensional nature of these bands. The calculated conduction band effective mass in the plane of the superlattice near the Γ-point is found to be enhanced by a factor of 2.5 over the bulk InAs value and compares very well with the appropriate mass extracted from recent magnetoresistance measurements.     

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%.     

Interface effect on superlattice quality and optical properties of InAs/GaSb type-II superlattices grown by molecular beam epitaxy

We systematically investigate the influence of InSb interface (IF) engineering on the crystal quality and optical properties of strain-balanced InAs/GaSb type-II superlattices (T2SLs). The type-II superlattice structure is 120 periods InAs (8 ML)/GaSb (6 ML) with different thicknesses of InSb interface grown by molecular beam epitaxy (MBE). The high-resolution x-ray diffraction (XRD) curves display sharp satellite peaks, and the narrow full width at half maximum (FWHM) of the 0th is only 30-39 arcsec. From high-resolution cross-sectional transmission electron microscopy (HRTEM) characterization, the InSb heterointerfaces and the clear spatial separation between the InAs and GaSb layers can be more intuitively distinguished. As the InSb interface thickness increases, the compressive strain increases, and the surface "bright spots" appear to be more apparent from the atomic force microscopy (AFM) results. Also, photoluminescence (PL) measurements verify that, with the increase in the strain, the bandgap of the superlattice narrows. By optimizing the InSb interface, a high-quality crystal with a well-defined surface and interface is obtained with a PL wavelength of 4.78 μ, which can be used for mid-wave infrared (MWIR) detection.     

Intervalley Γ- X Deformation Potentials in Ⅲ-V Zincblende and Si Semiconductors by Ab Initio Pseudopotential Calculations

Intervalley Γ- X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the Ⅲ-V zincblende semiconductors Alp, AlAs, AlSb, Gap, GaAs, GaSb, InP, ZnAs and ZnSb. As a pro to type crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for Gap, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for Gap, InP and ZnAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting Γ- X intervalley shatteri'ngs for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.     

Morphological instability in InAs/GaSb superlattices due to interfacial bonds

Synchrotron x-ray diffraction is used to compare the misfit strain and composition in a self-organized nanowire array in an InAs/GaSb superlattice with InSb interfacial bonds to a planar InAs/GaSb superlattice with GaAs interfacial bonds. It is found that the morphological instability that occurs in the nanowire array results from the large misfit strain that the InSb interfacial bonds have in the nanowire array. Based on this result, we propose that tailoring the type of interfacial bonds during the epitaxial growth of III-V semiconductor films provides a novel approach for producing the technologically important morphological instability in anomalously thin layers.     

The electronic structure of Si/GaP(110) interface and superlattice

It is argued that the (110) interface between group IV and III–V semiconductors are more likely to lend themselves to fabrication via MBE techniques. Results for the electronic structure of Si-GaP(110) superlattice are reported for the first time. Both, interface states and two dimensionally confined states are found. Sensitivity of the energy and charge distribution of these states to the interfacial geometry and the band edge discontinuity is investigated. The results are contrasted with the situation found for lattice matched III–V compound semiconductor systems such as GaAs/AlAs and GaSb/InAs.     

Four-component superlattice empirical pseudopotential method for InAs/GaSb superlattices

For the design of InAs/GaSb superlattice (SL) heterojunction infrared photodetectors with very low dark current we have extended the standard two-component superlattice empirical pseudopotential method (SEPM) and implemented a four-component model including interface layers. For both models, the calculated bandgap values for a set of SL samples are compared to bandgaps determined by photoluminescence measurements. While the bandgap resulting from the two-component model agrees well with experimental data for SL structures with individual layer thicknesses of 7 monolayers and more, we show that for SLs with thinner GaSb layers the four-component SEPM model is accurate, when the As-content in the interface and barrier layers is included in the model.     

FIRST-PRINCIPLE SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION OF THE ELECTRONIC STRUCTURES OF SHORT-PERIOD (GaAs)m(AlAs)n SUPERLATT1CES

With the local density approximation, the band structares of the short-period (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated by using the first-principle self-consistent pseudopotential method. The results show that the (GaAs)₁(AlAs)₁ superlattice is an indirect semiconductor, and the lowest conduction band state is at point R in the Brillouin zone; the (GaAs)₂(AlAs)₁ superlattice is a direct semiconductor and the lowest conduction band state is at point Γ. The squared matrix elements of transition are calculated. The pressure coefficients of energy gaps of the (GaAs)₁(AlAs)₁ and (GaAs)₂(AlAs)₁ superlattices are calculated and compared with those obtained by hydrostatic pressure experiments.     

N,Sb和单分子层数对GaAs/GaInNAsSb超晶格性能的影响

用Keating的价力场 (valenceforcefield)模型和蒙特卡罗方法计算了GaAs GaInNAsSb超晶格中键的分布、原子的精确位置以及应变 .用折叠谱法 (foldedspectrummethod)结合Williamson经验赝势法计算了GaAs GaInNAsSb超晶格应变条件下的电子结构 .讨论了N和Sb原子以及超晶格单分子层数对电子结构的影响 .发现导带底电子态在N原子周围的局域化减小了光跃迁矩阵元 ,从而影响了该超晶格的发光性能 .计算并讨论了超晶格的电子和空穴的有效质量 .     

Ⅰ类和Ⅱ类准周期半导体超晶格的电子子带和波函数

本文将包迹函数近似推广用于计算有理数近似下,垂直于超晶格轴的波矢K_⊥不等于零时,准周期半导体超晶格(QSS)的电子子带和波函数,对K_⊥=0的情形,分别计算了Ⅰ类的GaAs/Al_xGa_1-xAs和Ⅱ类的InAs/GaSb QSS的电子子带和波函数,直至代序数m=9和6。对于价带对导带影响强的InAs/GaSb QSS,分别计算了m=5和6时电子子带随K_⊥的变化关系。并提出了利用本文结果计算Ⅰ类的GaAs/Al_xGa_1-xAs QSS带间集体激发的具体方法。     

On the electronic contribution to the elastic constants in strained quantum wire superlattices of non-parabolic semiconductors with graded structures: Theory and suggestion for experimental determination

Summary  We study the electronic contribution to the second- and third-order elastic constants in strained quantum wire superlattices of non-parabolic semiconductors with graded structures and compare the same with the constituent materials, by formulating the appropriate dispersion laws. It is found, taking InSb/GaSb quantum wire superlattice as an example, that the said contributions increase with decreasing thickness and with increasing electron concentration in oscillatory manners together with the fact that the influence of the finite interface width enhances their numerical values. An experimental method is suggested for determining the electronic contribution to the elastic constants in materials having arbitrary dispersion laws. In addition, the well-known results for constituent semiconductors in the absence of stress have also been obtained as special cases of our generalized formulations.     

Scanning tunneling microscopy of InAs/GaSb superlattices with various growth conditions

Cross-sectional scanning tunneling microscopy (STM) is used to characterize InAs/GaSb superlattices, grown by molecular beam epitaxy (MBE). Previous STM studies have found an interface asymmetry, with the interfaces of InAs grown on GaSb being rougher than those of GaSb on InAs. In the present work, a comparison is made between samples grown under various conditions, using elevated growth temperature or using atomic layer epitaxy (ALE). In both cases, the interface asymmetry is found to decrease compared to MBE growth at 380°C. In addition, Sb incorporation in the InAs layers is observed directly in the STM images. It is argued that the additional roughness seen at the InAs on GaSb interfaces arises in part from incorporation of excess Sb into the growing InAs layers. Elevated temperatures reduces this incorporation, and hence produces smoother interfaces.     

Optimization of absorption in InAs/InxGa1-xSb superlattices for long-wavelength infrared detection

The linear absorption coefficient of InAs/In_xGa_1-xSb superlattices is optimized based on an 8×8 envelope-function approximation (EFA) model. The effect of layer widths, indium content, buffer choice, substrate orientation, interface type, layer growth order, piezoelectricity, and layer width variations on the cutoff wavelength and the linear absorption coefficient is investigated. We propose specific superlattice parameters that optimize absorption for superlattices grown on GaSb at three cutoff wavelengths.     

InAs/(GaIn)Sb superlattices for IR optoelectronics: Strain optimization by controlled interface formation

The structural properties of InAs/(GaIn)Sb and (InGa)As/GaSb superlattices (SLs), grown by solid-source molecular-beam epitaxy on GaAs substrates using a strain relaxed GaSb or InAs buffer layer or directly on InAs substrates, were analyzed by high-resolution X-ray diffraction and Raman spectroscopy. The residual strain within the SL was found to depend critically on the type of interface bonds, which can be either InSb- or GaAs-like. Thus, to achieve lattice matching to the buffer layer or substrate by strain compensation within the SL stack, the controlled formation of the interface bonds is vital. On the other hand, minimization of the residual strain is shown to be a prerequisite for achieving a high photoluminescence yield and high responsivities for InAs/(GaIn)Sb SL based IR detectors.     

Atomically smooth interfaces of type-II InAs/GaSb superlattice on metamorphic GaSb buffer grown in 2D mode on GaAs substrate using MBE

In the paper, the comparative analysis of type-II InAs/GaSb SLs deposited on three types of GaSb buffers: homoepitaxial, metamorphic and one grown using the interfacial misfit (IMF) array technique has been presented. The buffer layers as well as superlattices were grown under nominally identical technological conditions. HRXRD investigations proved better crystal quality of the metamorphic material than the IMF-GaSb. FWHM_RC were equal to 156 arcsec and 196 arcsec, respectively. The surface roughness of about 1?ML and 4?MLs was obtained using the atomic force microscope for 4.0?μm–metamorphic GaSb and 1.5?μm-IMF-GaSb layers, respectively. The etch pits density for both buffers was similar, 1–2?×?10⁷?cm^?2. Superlattice with 500 periods deposited on the homoepitaxial buffer was used as a reference of the best crystal quality. HRTEM images revealed straight InAs/GaSb interfaces with 1?ML thicknesses in this sample. The interfaces in SL deposited on IMF-GaSb buffer were undulated and smeared over 3?MLs. The use of the metamorphic buffer resulted in 1–2?ML straight InAs/GaSb interfaces. The main reason for this is the roughness of IMF-GaSb buffer with mounds on the surface. Based on the obtained results we have demonstrated the advantage of metamorphic approach over IMF growth mode in GaSb/GaAs material system. A two times thicker buffer could be the price worth paying for high quality structures, even when working in the production mode.     

Effective masses of electrons and heavy holes in InAs,InSb, GaSb,GaAs and some of their ternary compounds

A survey is carried out for both electron and heavy-hole effective masses in InAs, InSb, GaAs, GaSb and some of their ternary compounds. Our computations are based on the pseudopotential method. To make allowance for the chemical disorder, the virtual crystal approximation is used, including a correction to the alloy potential. The agreement between our theoretical results and the experiment is very satisfying. A non-linearity dependence of the electron effective mass on the molar fraction has been shown for the ternary alloys under consideration, which indicates the alloying effect. This non-linearity disappears in the case of the heavy-hole effective mass for GaInSb.