Strain induced deep electronic states around threading dislocations in GaN

Combining through-focus high-resolution transmission electron microscopy and hierarchical multiscale simulations consisting of density-functional theory, analytical empirical potentials, and continuum elastic theory we demonstrate the existence of a new dislocation type in GaN. In contrast with all previously identified or suggested dislocation structures in GaN, all core atoms are fully coordinated; i.e., no broken bonds occur, implying that the dislocation should be electrically inactive. However, as we show, the giant local strain-field around the dislocation core, in combination with the small lattice constant of GaN, causes deep defect states and thus electrically active edge dislocations independent on the specific core structure.     

GaN及其Ga空位的电子结构

用团簇埋入自洽计算法对宽禁带半导体GaN的电子结构进行了自旋极化的、全电子、全势场的从头计算,得到了与实验值符合的GaN晶体禁带宽度以及价带中N2p带、N2s带和Ga3d带之间的相对位置.在此基础上Ga空位计算(无晶格畸变)显示,Ga空位周围的费米面显著高于正常GaN晶格的费米面.因此Ga空位周围N原子的处于费米面上的2p电子很易被激发成正常晶格处的传导电子 关键词： GaN 电子结构 团簇埋入自洽计算     

Atomic and electronic structure of mixed Au-Co nanowires: Ab initio molecular dynamics study

The atomic and electronic structure of uniformly and nonuniformly mixed Au-Co nanowires have been studied using the ab initio molecular dynamics method. The effect of elastic stretching/contraction deformations on the stability and electronic properties of mixed Au-Co nanowires has been studied. It is established that Co dimers are formed in a nonuniformly mixed nanowire. The formation of CO₂ dimers results in a non-uniform distribution of the electron density and interactomic distances along the wire and leads to accelerated rupture of the wire between Au atoms under stretching. Only a uniformly mixed Au-Co nanowire composed of regularly alternating Au and Co atoms is stable under stretching up to large interactomic distances.     

Surface electronic structure of zinc-blende-type GaN(111)

The electronic structure (layer resolved density of states) has been calculated for the gallium nitride (111) oriented slab, using the linear combination of atomic orbitals procedure. The existence of surface states on both Ga- and N-terminated surfaces has been shown. The origin and localization properties of these states have also been analysed.     

Atomic structure of defects in GaN:Mg grown with Ga polarity

The atomic structure of characteristic defects (Mg-rich hexagonal pyramids and truncated pyramids) in GaN:Mg thin films grown with Ga polarity was determined at atomic resolution by reconstruction of the scattered electron wave in a transmission electron microscope. Small cavities within the defects have inside walls covered by GaN of reverse polarity. We propose that lateral overgrowth of the cavities restores matrix polarity on the defect base. From matrix to defect, exchange of Ga and N sublattices leads to a 0.6+/-0.2 A displacement of Ga sublattices. We observe a [1100]/3 shift from matrix AB stacking to BC stacking for the entire pyramid. Electron energy loss spectroscopy detected changes in N edge and presence of oxygen on the defect walls. Our results explain commonly observed decrease of acceptor concentration in heavily doped GaN:Mg.     

Atomic,electronic, and vibronic structure of semiconductor surfaces

A brief review on recent progress in the theory of electronic, structural, and vibronic properties of semiconductor surfaces is presented with particular emphasis on the empirical and selfconsistent scattering theoretical method for semiinfinite systems. The current knowledge of the Si(001) (2×1) surface is discussed in detail. The Ge(001) (2×1) surface, as well as, the clean and the Ge-covered GaAs(110) surfaces are addressed, in addition. In the discussion of the results it is shown, that the scattering theoretical method is an extremely versatile tool for calculating electronic surface properties unambiguously with high spectral resolution concerning energy, wavevector, layer-index and orbital type. Currently used approaches for calculating the total energy, Hellmann-Feynman forces and optimal structure models are summarized. Using the total energy as a starting point, the calculation of atomic force constants and surface phonon spectra is exemplified.     

Role of oxygen at screw dislocations in GaN

Here we report the first direct atomic scale experimental observations of oxygen segregation to screw dislocations in GaN using correlated techniques in the scanning transmission electron microscope. The amount of oxygen present in each of the three distinct types of screw dislocation core is found to depend on the evolution and structure of the core, and thus gives rise to a varying concentration of localized states in the band gap. Contrary to previous theoretical predictions, the substitution of oxygen for nitrogen is observed to extend over many monolayers for the open core dislocation.     

GaN(0001)表面的电子结构研究

报道了纤锌矿WZ(wurtzite)GaN(0001)表面的电子结构研究.采用全势线性缀加平面波方法计算得到了GaN分波态密度,与以前实验结果一致.讨论了Ga3d对GaN电子结构的影响.利用同步辐射角分辨光电子能谱技术研究了价带电子结构.通过改变光子能量的垂直出射谱勾画沿ΓA方向的体能带结构,与计算得到的能带结构符合得较好.根据沿ΓK和ΓM方向的非垂直出射谱,确定了两个表面态的能带色散 关键词： GaN 角分辨光电发射 全势线性缀加平面波 电子结构     

Triple-period partial misfit dislocations at the InN/GaN (0001) interface: A new dislocation core structure for III-N materials

The lattice-misfit InN/GaN (0001) interface supports a triangular network of α-core 90° partial misfit dislocations. These misfit dislocations provide excellent strain relief. However, in their unreconstructed form the dislocation contains numerous high-energy N dangling bonds, which must be eliminated by reconstructing the dislocation core. Existing single-period (SP) and double-period (DP) dislocation reconstruction models eliminate these dangling bonds via a like-atom dimerization, such as N-N dimers. However, we show that these N–N dimers are unstable for the III-N materials, so an entirely new reconstruction mechanism is needed. A “triple-period” (TP) structural model is developed which eliminates N dangling bonds via the formation of N vacancies instead of N-N dimers. The model contains no N–N (or III–III) bonds, fully bonds all N atoms to four group-III neighboring atoms, and satisfies the “electron counting rule” by transferring charge from In dangling bonds to Ga dangling bonds.     

Interaction of shockley partial dislocations with reacting forest dislocations

Dislocation combinations formed as a result of interaction between a glissileBσ,d Shockley partial dislocation with reacting undissociated forest dislocations are considered. The value of the parameters characterizing the strength <k> of the dislocation combinations, the probability β_r of their formation, and the interaction intensity α_r of the reacting dislocations are determined for an orientation of the [100] deformation axis of an FCC single crystal for all components of the dislocation loop. Tomsk State Architectural-Building Academy. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 3–8, May, 1997.     

Stacking faults and partial dislocations in graphene

We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking faults (GSF), and compute their γ-curves using Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). We find evidence of metastable partial dislocations for the glide GSF only. The computed values of the stable and unstable stacking-fault energies are suggestive of a high stability of full dislocations against dissociation and of dislocation dipoles against annihilation.     

Atomic and electronic structure of styrene on Ge(100)

Coverage-dependent adsorption structures of styrene on a Ge(100) surface were investigated using density functional theory (DFT) calculations. The most favorable configuration at room temperature is that the two styrene molecules are bound to two Ge dimers with paired end-bridged (PEB) configuration via the reaction of the vinyl CC double bond. The phenyl rings of the two styrene molecules are trans relative to the Ge dimer rows. Due to the bulky and electronic nature of the phenyl ring, its spatial orientation relative to the Ge surface affects the thermodynamic stability of each configuration. The buckling properties of surface Ge dimers also affect their interaction with the phenyl ring. Simulated STM images of this PEB configuration for empty states explain well the adsorption features observed in the experiment, as well as for filled states. Detailed electronic structures were also investigated through the PDOS analysis.     

Dynamics of threading dislocations in porous heteroepitaxial GaN films

Behavior of threading dislocations in porous heteroepitaxial gallium nitride (GaN) films has been studied using computer simulation by the two-dimensional discrete dislocation dynamics approach. A computational scheme, where pores are modeled as cross sections of cylindrical cavities, elastically interacting with unidirectional parallel edge dislocations, which imitate threading dislocations, is used. Time dependences of coordinates and velocities of each dislocation from dislocation ensembles under investigation are obtained. Visualization of current structure of dislocation ensemble is performed in the form of a location map of dislocations at any time. It has been shown that the density of appearing dislocation structures significantly depends on the ratio of area of a pore cross section to area of the simulation region. In particular, increasing the portion of pores surface on the layer surface up to 2% should lead to about a 1.5-times decrease of the final density of threading dislocations, and increase of this portion up to 15% should lead to approximately a 4.5-times decrease of it.     

Ni/Au/n-GaN肖特基二极管可导位错的电学模型

可导线性位错被普遍认为是GaN基器件泄漏电流的主要输运通道,但其精细的电学模型目前仍不清楚.鉴于此,本文基于对GaN肖特基二极管的电流输运机制分析提出可导位错的物理模型,重点强调:1)位于位错中心的深能级受主态(主要Ga空位)电离后库仑势较高,理论上对泄漏电流没有贡献; 2)位错周围的高浓度浅能级施主态电离后能形成势垒高度较低的薄表面耗尽层,可引发显著隧穿电流,成为主要漏电通道;3)并非传统N空位,认为O替代N所形成的浅能级施主缺陷应是引发漏电的主要电学态,其热激活能约为47.5 meV.本工作亦有助于理解其他GaN器件的电流输运和电学退化行为.     

GaN中与C和O有关的杂质能级第一性原理计算

用局域密度泛函线性丸盒轨道大型超原胞方法(32个原子),对纯纤锌矿结构的GaN用调节计算参数(如原子球与“空球”的占空比)在自洽条件下使Eg的计算值(323eV)接近实验值(35eV).然后以原子替代方式自洽计算杂质能级在Eg中的相对位置.模拟计算了六角结构GaN中自然缺陷以及与C和O有关的杂质能级位置,包括其复合物.计算结果表明,单个缺陷如镓空位VGa、氮空位VN、氧代替氮ON、炭代替氮CN、炭代替镓CGa等与已有的计算结果基本一致.计算结果表明杂质复合物会导致单个杂质能级位置的相对变化.计算了CNON,CGaCN,CNOV和CGaVGa,其中CNON分别具有深受主与浅施主的特征,是导致GaN黄光的一种可能的结构. 关键词： GaN 杂质能级 电子结构     

Self-organized GaN/AlN hexagonal quantum-dots:strain distribution and electronic structure

This paper presents a finite element method of calculating strain distributions in and around the self-organized GaN/AlN hexagonal quantum dots. The model is based on the continuum elastic theory, which is capable of treating a quantum dot with an arbitrary shape. A truncated hexagonal pyramid shaped quantum dot is adopted in this paper. The electronic energy levels of the GaN/AlN system are calculated by solving a three-dimension effective mass Shrodinger equation including a strain modified confinement potential and polarization effects. The calculations support the previous results published in the literature.     

C-Mg掺杂GaN电子结构和光学性质的第一性原理研究

基于密度泛函理论第一性原理的方法,计算了GaN、C单掺、Mg单掺和C-Mg共掺体系的电子结构和光学性质,计算结果表明:掺杂后,GaN体系的晶格发生畸变,有利于光生空穴-电子对的分离,C-Mg共掺体系结构最稳定,掺杂体系的禁带宽度均减小,其中C-Mg共掺体系的禁带宽度最小,在禁带中引入了杂质能级,说明掺杂可有效降低电子跃迁所需的能量.在光学性质方面,掺杂后,GaN在低能区介电峰和吸收峰均发生红移,且静介电常数增大;其中C-Mg共掺体系的对可见光的吸收最强,极化能力最强,因此C-Mg共掺将有望提高GaN在光催化性能和极化能力.     

Al，Mg掺杂GaN电子结构及光学性质的第一性原理研究

基于密度泛函理论,采用广义梯度近似方法,计算了Al,Mg掺杂的闪锌矿型GaN的电子结构和光学性质,分析了其电子态分布与结构的关系,给出了掺杂前后GaN体系的介电函数和复折射率函数.计算结果表明掺有Mg的GaN晶体空穴浓度增大,会明显提高材料的电导率,而Al掺杂GaN晶体的载流子浓度不变,只是光学带隙变宽;通过分析掺杂前后GaN晶体的介电函数和复折射率函数,解释了体系的发光机理,为GaN材料光电性能的进一步开发与应用提供了理论依据.通过比较可知,所得出的计算结果与现有文献符合得很好. 关键词： GaN晶体 电子结构 光学性质 掺杂