Stability, bonding, and electronic properties of silicon and germanium arsenides
文献类型：期刊论文
| 作者 | Wu, Ping1; Huang, Min2 |
| 刊名 | PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
 |
| 出版日期 | 2016-05-01 |
| 卷号 | 253期号:5页码:862-867 |
| 关键词 | computational physics density-functional theory electronic structure germanium arsenide Si/Ge vacancy silicon arsenide |
| 英文摘要 | First-principles calculations were carried out to study the stability, structural, and electronic properties of compounds of silicon arsenides (SiAs and SiAs2) and germanium arsenides (GeAs and GeAs2). The group IV atom (Si or Ge atom) is four-coordinated and the As atom is three-coordinated in both monoclinic and orthorhombic structures, which are energetically favored based on the calculated formation enthalpies for Si/Ge monoarsenides and diarsenides, respectively. The calculated Si-As bond lengths are slightly smaller than the Ge-As bond lengths. In agreement with the experimental results, our calculations show both silicon arsenides and germanium arsenides are semiconductors. The calculated bandgaps of germanium arsenides are slightly smaller than those of silicon arsenides, which may be related to the lower ionicity of the Ge-As bonds in germaniumarsenides. The calculated density of states (DOS) of As atoms in the four compounds are somewhat different from each other indicating the difference of their local atomic environments. The calculations show that Si/Ge arsenides with Si/Ge vacancies are metals, which may be due to the unsaturated As atoms near the vacancy sites. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Condensed Matter |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | CRYSTAL STRUCTURES ; FORMATION ENERGY ; PRECIPITATION ; DIFFUSION ; GEAS2 ; CN2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000376593800011 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9368]  |
| 专题 | 武汉物理与数学研究所_原子分子光物理研究部 |
| 作者单位 | 1.Shangqiu Normal Univ, Sch Phys & Elect Informat, Shangqiu 476000, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Ping,Huang, Min. Stability, bonding, and electronic properties of silicon and germanium arsenides[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2016,253(5):862-867. |
| APA | Wu, Ping,&Huang, Min.(2016).Stability, bonding, and electronic properties of silicon and germanium arsenides.PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,253(5),862-867. |
| MLA | Wu, Ping,et al."Stability, bonding, and electronic properties of silicon and germanium arsenides".PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 253.5(2016):862-867. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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