Lattice structures and electronic properties of CIGS/CdS interface:First-principles calculations

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective （2VCu＋ Incu） CulnGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of （2VCu＋ InCu） interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the （2VCu＋InCu） interface the interface states near the Fermi level in CulnGaSe2 and CdS band gap regions are mainly composed of interracial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CulnGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.     

Optical determination of interface roughness in multilayered semiconductor structures

Received: 20 September 1998     

BCC结构TiCrTaV合金的电子结构及力学性能的第一性原理计算

利用基于密度泛函理论的第一性原理方法计算TiCrTaV多组元合金中两种BCC结构的结构稳定性、力学性能、德拜温度、电子结构和布居分析. 生成焓和内聚能结果表明BCC1的结构稳定性更好,更容易形成. 弹性常数和模量表明BCC1的强度和韧性更强,BCC2的抗剪切能力和刚度更好,两种结构均具有弹性各向异性. 德拜温度和Grüneisen参数结果表明BCC2的键合强度和热稳定性更好. 电子结构和布居分析表明两种结构均包含共价键和金属键. Ta原子形成的共价键强度更大,金属键仅存在于Ti、Cr和V原子之间. 元素成键后Ti和V原子失去电子,Cr和Ta原子得到电子.     

Quantitative atomic-scale analysis of interface structures: transmission electron microscopy and local density functional theory

Transmission electron microscopy (TEM) and local density functional theory (LDFT) are combined to analyze the microscopic structure of the rhombohedral twin interface in alpha-Al2O3. LDFT provides interfacial energetics and atomic and electronic structures for three competing models. With high-resolution TEM the atomic structure at the interface is imaged quantitatively along two orthogonal zone axes. Electron energy loss spectroscopy in TEM with nanoscale spatial resolution yields the interfacial electronic structure. Both experiments confirm the theoretically preferred model quantitatively.     

Fe的结构与物性及其压力效应的第一性原理计算

采用基于密度泛函理论的平面波赝势方法，计算了Fe的几种不同晶体结构的总能量曲线，对HCP结构下晶体结构参数c/a随压强的变化关系做计算分析. 能量计算精度取为0.01 eV/atom. 计算得出： 1) 零温下Fe从bcc到hcp结构的相变压强约为15 GPa，与实验结果相一致； 2) 压强的升高会导致Fe的磁矩减小，最终破坏Fe的磁性； 3) 压强升高引起hcp晶体结构参数c/a缓慢增大，而在地核压强(135—360 GPa)范围内，c/a取常量约1.59能够满足计算精度的要求. 关键词： 第一性原理计算 压力效应 Fe的结构与物性     

SiP化合物结构和电子特性的第一性原理研究

应用第一性原理方法研究了SiP化合物的结构和电子特性,并且将研究推广到其他第四族元素磷化物(IV-P).在研究的各种结构中,SiP单斜晶体结构是能量最低、最稳定的结构.SiP的体弹性模量比CN和CP化合物以及相对应的第三族元素氮化物和磷化物要小.SiP不同的结构间能发生相变,其单斜晶体结构(monoclinic)在压强为6.2 GPa, 15.0 GPa, 19.3 GPa, 20.0 GPa 和 10.3 GPa时分别转变成GeP型结构、Rhom.型结构、β-InS型结构、 CsCl型结构和NaCl型结构.能带计算结果显示SiP单斜晶体结构(monoclinic)和GaSe型结构是间接带隙分别为1.123 eV 和 0.123 eV的半导体,SiP其他结构则显示出金属特性.其他化学比为1:1的第四族元素磷化物(IV-P)具有相同的性质.     

First-principles calculations of adhesion,bonding and magnetism of the Fe/HfC interface

First-principles plane-wave pseudopotential calculations of the adhesion, bonding and magnetism of the interface between the ferromagnetic bcc Fe and non-magnetic HfC are performed. The work of adhesion for C- and Hf-site Fe/HfC interfaces is calculated. High adhesion at C-site interface is found and Fe–C polar covalent bonds are formed across the interface. The magnetic moments of Fe atoms at interface are increased in both interfaces. The effect of the magnetism on the electronic structure of Fe/HfC interface is also investigated. It is shown that the change in band of majority-spin leads to enhance the magnetic moment of Fe.     

First-principles calculations of the hole-induced depassivation of SiO2/Si interface defects

The holes induced by ionizing radiation or carrier injection can depassivate saturated interface defects. The depassivation of these defects suggests that the deep levels associated with the defects are reactivated, affecting the performance of devices. This work simulates the depassivation reactions between holes and passivated amorphous-SiO₂/Si interface defects (HP_b+h→ P_b+H⁺). The climbing image nudged elastic band method is used to calculate the reaction curves and the barriers. In addition, the atomic charges of the initial and final structures are analyzed by the Bader charge method. It is shown that more than one hole is trapped by the defects, which is implied by the reduction in the total number of valence electrons on the active atoms. The results indicate that the depassivation of the defects by the holes actually occurs in three steps. In the first step, a hole is captured by the passivated defect, resulting in the stretching of the Si-H bond. In the second step, the defect captures one more hole, which may contribute to the breaking of the Si-H bond. The H atom is released as a proton and the Si atom is three-coordinated and positively charged. In the third step, an electron is captured by the Si atom, and the Si atom becomes neutral. In this step, a P_b-type defect is reactivated.     

Analysis of cross-correlation of interface roughness in multilayer structures with ultrashort periods

The diffusion scattering method is used for studying a series of W/B₄C multilayer structures with ultrashort periods (d = 0.8–1.5 nm). A simple theoretical model is described; the model takes into account both the dynamic effects in the interaction of counter-propagating diffuse-scattered waves and the mixing of film materials at the boundaries of the layers. It is shown that multilayer structures with a number of bilayers up to N = 700 and values of periods up to 0.8 nm are multilayer structures, which are well-correlated along the boundaries and exhibit resonance diffuse scattering. For structures with a period d > 1.1 nm, the largest contribution to the imperfection of boundaries comes not from the roughness, but from mixing of the films. The range of minimal periods of multilayer structures, for which the continuity of the films is preserved, is determined. The effect of “smoothing” of the substrate surface is discovered in multilayer structures with intact continuity; this contradicts to a certain extent the assumption concerning complete longitudinal correlation of roughnesses, which forms the basis of the theory.     

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.     

W掺杂ZnO电子结构与光学性质第一性原理计算

采用了基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算本征ZnO和不同W掺杂浓度下W:ZnO体系的电子结构和光学性质.计算结果表明:W掺杂可以提高ZnO的载流子浓度,从而改善ZnO的导电性.掺杂后,吸收光谱发生红移现象,且光学性质变化集中在低能量区,而高能量区的光学性质没有太大变化,计算结果与相关实验结果相符合.最后,结合电子结构定性分析了光学性质的变化.     

First-principles calculations of magnetic and electronic structures around surfaces and interfaces of magnetic multi-layered structure

Electronic and magnetic structures of ferromagnetic (FM)/non-magnetic (NM) and FM/antiferromagnetic (AF) bi-layer systems are calculated by the first principles approach. For the FM/NM system, we focus on the Co/Cu multi-layered structure whose interfacial layer is assumed to have a mixed composition of Co and Cu atoms, and show a possibility that Co atoms at the interface play a significant role as the spin-dependent scattering potentials. In the FM/AF system, we consider Fe or Co monolayer as FM layer and MnNi as AF layers. It is predicted that the Mn moments adjacent to FM layer are forced to align the FM moments, and those of under layer go gradually to anti-parallel alignment as in the bulk MnNi.     

Mg, Sr掺杂CaF2电子结构及光学性质的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理方法对纯CaF2晶体和Mg、Sr掺杂CaF2体系的晶体结构、电学以及光学性质进行了详细的对比研究, 结果表明: 与纯CaF2晶体相比, 掺杂体系的带隙变窄且形成新的态密度峰, 费米面附近出现F与Mg、Sr原子间轨道杂化加强现象. 另外, 掺杂体系仅表现出介电性质, 其对紫外光的吸收强度大大减弱, 而Ca7SrF16掺杂体系在25.44 eV处产生新的小吸收峰. CaF2晶体掺入Mg、Sr原子后, 体系在紫外光区的消光系数减小且对紫外光的透过率增大. 此外, 掺杂体系的反射谱峰和损失函数峰均发生红移且峰值显著降低.     

Mg, Sr掺杂CaF2电子结构及光学性质的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理方法对纯CaF2晶体和Mg、Sr掺杂CaF2体系的晶体结构、电学以及光学性质进行了详细的对比研究, 结果表明: 与纯CaF2晶体相比, 掺杂体系的带隙变窄且形成新的态密度峰, 费米面附近出现F与Mg、Sr原子间轨道杂化加强现象. 另外, 掺杂体系仅表现出介电性质, 其对紫外光的吸收强度大大减弱, 而Ca7SrF16掺杂体系在25.44 eV处产生新的小吸收峰. CaF2晶体掺入Mg、Sr原子后, 体系在紫外光区的消光系数减小且对紫外光的透过率增大. 此外, 掺杂体系的反射谱峰和损失函数峰均发生红移且峰值显著降低.     

Electron mobility limited by surface and interface roughness scattering in AlxGa1-xN/GaN quantum wells

The electron mobility limited by the interface and surface roughness scatterings of the two-dimensional electron gas in AlxGa1-xN/GaN quantum wells is studied. The newly proposed surface roughness scattering in the AlGaN/GaN quantum wells becomes effective when an electric field exists in the AlxGa1-xN barrier. For the AlGaN/GaN potential well, the ground subband energy is governed by the spontaneous and the piezoelectric polarization fields which are determined by the barrier and the well thicknesses. The thickness fluctuation of the AlGaN barrier and the GaN well due to the roughnesses cause the local fluctuation of the ground subband energy, which will reduce the 2DEG mobility.     

First-principles calculations of hydrogen in bulk GaAs

We present the results of first-principles calculations of the properties of neutral (H⁰) and charged (H⁺ and H^-) hydrogen in bulk GaAs. The equilibrium sites are determined, and the electronic properties for the equilibrium positions are studied. H⁺ behaves as a deep donor and prefers to stay in a high valence charge region which includes the bond center. H^- behaves as a deep acceptor and prefers the low valence charge region near a tetrahedral site. H⁰ has an amphoteric behaviour depending on the site it occupies. We compare our results with the results of calculations for H in Si.     

Hydrogen migration in palladium: First-principles calculations

The supercell Pd₁₆H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory.     

Wn(n=3—27)原子团簇结构的第一性原理计算

使用密度泛函理论下的第一性原理方法,对W_n原子团簇(n=3—27)的结构特性进行了理论计算. 得到了W_n团簇(n=3—7)的最低能量结构和(n=8—27)的局域能量极小的典型结构. 使用凝胶模型,提出的电子组态1s²1p⁶1d¹⁰2s²1f¹⁴2p⁶3s ^{关键词： W团簇 结构性质 稳定性 从头计算}