First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system
文献类型：期刊论文
| 作者 | Wang AY(汪爱英) ; Xiaowei Li a,b, Aiying Wang a,⁎, Kwang-Ryeol Lee b |
| 刊名 | THIN SOLID FILMS
 |
| 出版日期 | 2012-05-11 |
| 页码 | 6064—6067 |
| 通讯作者 | 汪爱英 |
| 合作状况 | 李雨桐 |
| 中文摘要 | "The interaction between impurity atom (Si, Ge, and Sn) and carbon atom in diamond-like carbon (DLC) system was investigated by the first principles simulation method based on the density functional theory. The tetrahedral configuration was selected as the calculation model for simplicity. When the bond angle varied in a range of 90°–130° from the equivalent state of 109.471°, the distortion energy and the electronic structures including charge density of the highest occupied molecular orbital (HOMO) and partial density of state (PDOS) in the different systems were calculated. The results showed that the addition of Si, Ge and Sn atom into amorphous carbon matrix significantly decreased the distortion energy of the system as the bond angles deviated from the equilibrium one. Further studies of the HOMO and PDOS indicated that the weak covalent bond between Si(Ge, Sn) and C atoms was formed with the decreased strength and directionality, which were influenced by the electronegative difference. These results implied that the electron transfer behavior at the junction of carbon nano-devices could be tailored by the impurity element, and the compressive stress in DLC films could be reduced by the incorporation of Si, Ge and Sn because of the formation of weaker covalent bonds." |
| 学科主题 | 材料科学 |
| 原文出处 | SCI收录 |
| 公开日期 | 2013-12-16 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/9616]  |
| 专题 | 宁波材料技术与工程研究所_宁波所知识产出 |
| 推荐引用方式 GB/T 7714 | Wang AY,Xiaowei Li a,b, Aiying Wang a,⁎, Kwang-Ryeol Lee b. First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system[J]. THIN SOLID FILMS,2012:6064—6067. |
| APA | Wang AY,&Xiaowei Li a,b, Aiying Wang a,⁎, Kwang-Ryeol Lee b.(2012).First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system.THIN SOLID FILMS,6064—6067. |
| MLA | Wang AY,et al."First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system".THIN SOLID FILMS (2012):6064—6067. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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