Tight-binding description of graphyne and its two-dimensional derivatives
文献类型：期刊论文
| 作者 | Zheng, JJ; Zhao, X; Zhang, SBB; Gao, XF;高兴发 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2013 |
| 卷号 | 138期号:24页码:244708 |
| 英文摘要 | We investigated band structures of alpha-graphyne and its derivative two-dimensional carbon compounds (2DCCs) via tight-binding approximations with "two-site" and "all-atom" models. The renormalized "two-site" model captures the band-gap features of alpha-graphyne and 2DCCs. This model suggests ways of tuning the band gaps of graphynes, namely, by adding adatoms or substituting the vertex sp(2) carbons with heteroatom. Because the "two-site" model cannot accurately reproduce first-principles results over a large range of wave vectors, we derived an "all-atom" model, which includes all p(z) orbitals in a unit cell. All atom tight-binding calculations show improved performances in describing the DFT band structures, and reveal that the flat bands in DFT band structures are mainly ascribed to the p(z) orbitals of the edge carbons. The results will help to uncover the underlying mechanisms of the band features of graphyne and 2DCCs and to design other graphyne-or graphdiyne-based 2DCCs for applications in the future. (C) 2013 AIP Publishing LLC. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| WOS记录号 | WOS:000321148200046 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/224678]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Zheng, JJ,Zhao, X,Zhang, SBB,et al. Tight-binding description of graphyne and its two-dimensional derivatives[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(24):244708. |
| APA | Zheng, JJ,Zhao, X,Zhang, SBB,&Gao, XF；高兴发.(2013).Tight-binding description of graphyne and its two-dimensional derivatives.JOURNAL OF CHEMICAL PHYSICS,138(24),244708. |
| MLA | Zheng, JJ,et al."Tight-binding description of graphyne and its two-dimensional derivatives".JOURNAL OF CHEMICAL PHYSICS 138.24(2013):244708. |
入库方式： OAI收割
来源：高能物理研究所
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