Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations
文献类型：期刊论文
| 作者 | Huang, Wen Lai; Ge, Wei; Li, Chengxiang; Hou, Chaofeng; Wang, Xiaowei; He, Xianfeng |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2012-06-01 |
| 卷号 | 58期号:0页码:38-44 |
| 关键词 | Density functional theory Electronic structure Polycrystalline silicon Grain boundary Potential barrier |
| ISSN号 | 0927-0256 |
| 通讯作者 | Huang, WL |
| 英文摘要 | We have established two patterns of the Si[001] (130) symmetrically-tilted grain boundaries through two procedures: One is atomic relaxation at 0 K, and the other is high-temperature treatments plus 0 K relaxation. The relaxation and subsequent electronic calculations are based on the density functional theory (DFT) method, while the empirical Tersoff potential was employed to conduct the high-temperature equilibration. The results show that the high-temperature preprocessing is indispensable to avoiding local minima, and the two resultant configurations agree well with those in the literature. We adopted electron localization functions to revise the conventional Si-Si bond-length criterion, refreshing the distortion details. Bandgap structures of the two systems are completely different, and absence of gap states is confirmed in the more stable one. Potential barriers are found to be quite high at the grain boundaries in both structures, and defect-related localized states are reckoned to account for such facts besides gap states though maybe in weaker way. (C) 2012 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Technology |
| 类目[WOS] | Materials Science, Multidisciplinary |
| 研究领域[WOS] | Materials Science |
| 关键词[WOS] | BRILLOUIN-ZONE INTEGRATIONS ; POLYCRYSTALLINE SILICON ; SEMICONDUCTORS ; DEFECTS ; STATES ; SI |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302118400007 |
| 公开日期 | 2013-10-22 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3856]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Wen Lai,Ge, Wei,Li, Chengxiang,et al. Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2012,58(0):38-44. |
| APA | Huang, Wen Lai,Ge, Wei,Li, Chengxiang,Hou, Chaofeng,Wang, Xiaowei,&He, Xianfeng.(2012).Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,58(0),38-44. |
| MLA | Huang, Wen Lai,et al."Atomic and electronic structures of Si[001] (130) symmetric tilt grain boundaries based on first-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 58.0(2012):38-44. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。