(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.     

(InAs)1/(GaSb)1超晶格纳米线第一原理研究

半导体纳米线作为纳米器件的作用区和连接部分具有理想的形状, 把电子运动和原子周期性限制在一维结构当中.通过体材料的已知特性, 有效地选择材料组分使纳米线的低维结构优点更加突出.此外, 还可以通过其他方式来调整纳米线特性, 如控制纳米线直径、晶体学生长方向、结构相、表面晶体学晶面和饱和 度等内部或固有的特性;施加电场、磁场、热场和力场等外部影响. 体材料InAs和GaSb的晶格常数非常相近, 因此InAs/GaSb异质结构晶格失配很小, 可生长成为优良的红外光电子材料.另外, 体材料InAs在二元III---V化合物半导体中具有最低的有效质量, 这使得电子限制在InAs层的InAs/GaSb超晶格具有良好的输运特性. 本文通过第一原理计算研究轴线沿[001]和[111]闪锌矿晶体学方向的 (InAs)₁/(GaSb)₁超晶格纳米线(下标表示分子或双原子单层的数量) 的结构、电子和力学特性, 以及它们随纳米线直径(线径约为0.5---2.0 nm)的变化规律.另外, 分析了外部施加的应力对电子特性的影响, 考察了不同线径(InAs)₁/(GaSb)₁超晶格纳米线的电子带边能级随轴向应变的变化, 从而确定超晶格电子能带的带边变形势.     

短周期Ⅱ型InAs/GaSb超晶格中红外探测

文章研究了短周期InAs/GaSb(SLs)Ⅱ型超晶格的红外光电特性。研究发现将InAs/GaSb超晶格各层生长宽度调节在20/25左右,可以实现中红外波段的禁带宽度。我们发展了修正的八能带K.P模型计算了该超晶格系统的电子子带结构,模型充分考虑了生长层之间的界面效应。模型只需要微观界面效应这一个可调参数,就可以得到与实验结果符合的非常好的理论结果。研究发现将GaSb的厚度固定为24,InAs的厚度从23降到17时,SLs的带隙宽度可以从275 meV调节到346 meV;或者InAs的厚度为21,GaSb的厚度从18增加到27时,SLs的带隙宽度可以从254meV调至313meV。该理论研究证明短周期InAs/GaSbⅡ型SLs可以应用于带宽为3~5μm的中红外光电探测。     

MnSb/GaSb(001)界面半金属特性的第一性原理研究

利用密度泛函理论计算六角NiAs型和立方闪锌矿型MnSb的电子和电磁特性,研究闪锌矿MnSb与GaSb(001)界面,并采用广义渐变近似计算了交换-相关项．闪锌矿结构的MnSb具有半金属铁磁特性,单分子磁矩4μB,MnSb/GaSb(001)界面同样具有半金属特性．界面中Mn原子的磁矩减小,界面中Sb原子磁矩等于两个相应界面磁矩的平均值．另外计算了能带排列在异质结中价带偏移大约1.25 eV.     

InAs/GaSb量子阱的能带结构及光吸收

采用八能带K-P理论以及有限差分方法,研究了沿[001]方向生长的InAs/GaSb二类断带量子阱体系的能带结构、波函数分布和对[110]方向线性偏振光的吸收特性.研究发现,通过改变InAs或GaSb层的厚度,可有效调节该量子阱体系的能带结构及波函数分布.计算结果表明,当InAs/GaSb量子阱的导带底与价带顶处于共振状态时,导带基态与轻空穴基态杂化效应很小,且导带基态与第一激发态的波函数存在较大的重叠,导带基态与第一激发态之间在布里渊区中心处的跃迁概率明显大于导带底与价带顶处于非共振状态时的跃迁概率.研究结果对基于InAs/GaSb二类断带量子阱体系的中远红外波段的新型级联激光器、探测器等光电器件的设计具有重要意义.     

晶格匹配InAs/AlSb超晶格材料的分子束外延生长研究

InAs/GaSb超晶格是量子级联激光器(quantum cascade lase,QCL)和带间级联激光器(interband cascade lasers,ICL)结构中重要的组成,特别是作为ICL的上下超晶格波导层是由大量的超薄外延层(纳米量级)交替生长而成,细微的晶格失配便会直接导致材料晶体质量变差,而且每层的厚度和组分变化会强烈影响材料结构性能.论文研究验证了InAs/GaSb超晶格材料生长的最佳温度约在420℃.通过在衬底旋转的情况下生长40周期短周期GaSb/AlSb和InAs/GaSb超晶格,并采用XRD测量拟合获得了GaSb和AlSb层厚分别为5.448 nm和3.921 nm,以及InAs和GaSb层厚分别为8.998 nm和13.77 nm,误差在10%以内,获得了InAs/AlSb超晶格的生长最优条件.在GaSb衬底上生长晶格匹配的40周期的InAs/AlSb超晶格波导层,充分考虑飘逸As注入对InAs/AlSb超晶格平均晶格常数的影响,在固定SOAK时间为3 s的条件下,通过变化As压为1.7×10^-6 mbar来调整个超晶格的平均晶格常...     

锑化物Ⅱ类超晶格材料外延生长、结构及光学特性研究进展

近年来,锑化物Ⅱ类超晶格材料在外延生长和发光性质等方面的研究取得了巨大的进步,为获得高性能中红外波段光电子器件奠定了重要的基础。然而,由于传统的InAs/GaSb体系超晶格材料中内部本征Ga原子缺陷的存在,使得InAs/GaSb材料的少子寿命过短,严重影响了光电子器件性能的提升,因此设计并生长具有长少子寿命的新材料体系超晶格材料具有重要的研究意义。本文对现阶段锑化物Ⅱ类超晶格材料的各类材料体系进行了总结和分析,着重强调了各类材料体系的外延生长条件、结构及光学特性等方面的研究进展,并对锑化物Ⅱ类超晶格材料今后的发展进行了展望。     

低压MOCVD生长参量对Ⅱ型InAs/GaSb超晶格材料表面形貌的影响

采用自制低压金属有机源化学气相沉积设备,在（100）面GaSb单晶衬底上生长了Ⅱ型InAs/GaSb超晶格材料.利用双晶X射线衍射、光学显微镜、原子力显微镜和光致发光谱等分析手段对材料特性进行了表征,获得了表面光亮的晶体质量较好的Ⅱ型InAs/GaSb超晶格材料,在77 K下得到光致发光谱峰值波长为3.25 μm.研究了生长温度、过渡层、界面层对其表面形貌的影响,得出生长温度在500 ℃~520 ℃,无过渡层,使用InAsSb界面层有利于改善材料的表面形貌.     

低压MOCVD生长参量对Ⅱ型InAs/GaSb超晶格材料表面形貌的影响

采用自制低压金属有机源化学气相沉积设备,在(100)面GaSb单晶衬底上生长了Ⅱ型InAs/GaSb超晶格材料.利用双晶X射线衍射、光学显微镜、原子力显微镜和光致发光谱等分析手段对材料特性进行了表征,获得了表面光亮的晶体质量较好的Ⅱ型InAs/GaSb超晶格材料,在77 K下得到光致发光谱峰值波长为3.25 μm.研究了生长温度、过渡层、界面层对其表面形貌的影响,得出生长温度在500 ℃～520 ℃,无过渡层,使用InAsSb界面层有利于改善材料的表面形貌.     

生长在Si(OO1)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光学性质

按照Peressi等的第一性原理赝势计算得到的原子几何构形及能带边不连续值,采用紧束缚方法计算了生长在Si(001)衬底上的超晶格(Si_2)_4/(GaAs)_4的电子能带结构及光跃迁振子强度.相应于两种不同的原子几何构形:X端界面及Y端界面情况,超晶格具有不同的基本带隙.但是不管哪种情况,它们都存在能量近乎简并的两类导带底能谷——Γ能谷及△能谷,它们的价带顶都处在Γ点.X端界面超晶格的价带顶附近的状态主要由GaAs层的价态波函数组成.对于Y端界面超晶格的价带顶附近的状态,Si层和GaAs层的价态波函数     

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.     

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.     

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%.     

Optical and electronic properties of (GaAs)n / (InAs)n(001) superlattices: LMTO-ASA approach

The optical and electronic properties of (GaAs)_n/(InAs)_n superlattices are calculated by means of LMTO-ASA method. The too small band gap problem of bulk material and superlattices is corrected by adding to the effective potentials an additional external potential that is sharply peaked at the atomic sites. The results show that the optical properties of GaAs/InAs(001) superlattices are about average of that of two bulks of GaAs and InAs.     

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.     

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.     

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。     

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.