First-principles theoretical study on formation dynamics, defect structures, and electronic structures of interface stacking faults during epitaxial growth

外延生长过程中界面层错形成动力学、缺陷结构和电子结构的第一性原理理论研究

基本信息

批准号：
13640319
负责人：
NAKAYAMA Takashi
金额：
$ 1.15万
依托单位：
Chiba University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2001
资助国家：
日本
起止时间：
2001 至 2003
项目状态：
已结题

项目摘要

We clarified the formation dynamics, defect structures, and electronic structures of stacking-fault tetrahedron (SFT) and plane (SFP) during the semiconductor epitaxial growth, by using the first-principles calculations and the molecular dynamics1.SFT during homo-epitaxy;We investigated the SFT generation on Cl-adsorbed Si(111) surfaces and clarified that (1) the dome-like structure is generated on Cl atoms and becomes the core apex of the SFT, (2) the SFT ridges stabilize by producing Si-Si dimer structures, (3) all the apexes, ridges and surfaces of the SFT work as quantum-well potentials for electrons and holes, and (4) the SFT thermally annihilates due to the diffusion of dislocations.2.SFT during hetero-epitaxy;We studied the ZnSe growth on the GaAs surfaces and clarified that (1) the complex made of anti-site anions and vacancies originating from the interface heterovalent bonds promotes the formation of the SFT core-apex structure, and (2) the SFT density increases when the As coverage or the Se supply increases. These results explain a lots of experiments.3.SFP at interfaces;We studied the metal/semiconductor interfaces and clarified that (1) when the electronegativity of metal is large as in the case of Au/Si interface, the inter-diffusion of Au and Si, easily occurs at the interface, (2) when the electronegativity of metal is small as in the case of Al/AlN, the metal layers have the similar structure to the substrate and induce the surface-polarity conversion, and (3) at the lattice-mismatched interfaces such as InAs/GaAs, the intermixing of cation atoms occurs and the cation dimers appear on the surface, which become the core structures of dislocations.

我们通过使用第一原理计算和分子动力学1.sft阐明了在半导体外观生长期间堆叠型型四面体（SFT）和平面（SFT）和平面（SFP）的形成动力学，缺陷结构和电子结构。研究了Cl-Adsorbed Si（111）表面上的SFT生成，并澄清了（1）圆顶状结构是在Cl原子上产生的，并成为SFT的核心顶点，（2）SFT脊通过产生Si-Si稳定下来二聚体结构，（3）SFT的所有顶点，脊和表面作为电子和孔的量子孔电势，以及（4）由于位错的扩散而导致SFT热歼灭。2.SFT在异源性pepitaxy期间；我们研究了GAAS表面上的ZNSE生长，并澄清了（1）源自界面异质键的反位点阴离子和空缺的复合物促进了SFT Core-Apex结构的形成，（2）SFT密度增加当AS覆盖范围或SE供应增加时。这些结果解释了许多实验。3.SFP在接口处；我们研究了金属/半导体界面，并澄清了（1）当金属的电负性很大时，如Au/Si界面而言，AU的相互扩散和Si，很容易发生在界面上，（2）当金属的电负性小时（如Al/Aln）时，金属层具有与底物相似的结构并诱导表面极性转换，并且（3）在晶格不匹配的界面（例如INAS/GAAS）上，阳离子原子的混合发生，阳离子二聚体出现在表面上，这成为脱位的核心结构。