Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures
文献类型：期刊论文
| 作者 | Pan, LD ; Zhang, LZ ; Song, BQ ; Du, SX ; Gao, HJ |
| 刊名 | APPLIED PHYSICS LETTERS
 |
| 出版日期 | 2011 |
| 卷号 | 98期号:17 |
| 关键词 | TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BASIS-SET GRAPHENE CARBON |
| ISSN号 | 0003-6951 |
| 通讯作者 | Du, SX: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors with suitable band gaps similar to silicon. And their band gaps decrease as widths of nanoribbons increase. We also find that the band gap is at the Gamma point for all graphdiyne ribbons and it is at the X point for all graphyne ribbons. Of particular interest, the band gap of zigzag graphyne nanoribbons show a unique "step effect" as the width increases. This property is good for tuning of the energy band gap, as in a certain range of the ribbon width, the energy gap remains constant and in reality the edge cannot be as neat as that in a theoretic model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3583507] |
| 收录类别 | SCI |
| 资助信息 | Natural Science Foundation of China (NSFC) [10834011]; MOST "973" projects of China [2011CB932700, 2011CB921702]; Shanghai Supercomputer Center |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38829]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Pan, LD,Zhang, LZ,Song, BQ,et al. Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures[J]. APPLIED PHYSICS LETTERS,2011,98(17). |
| APA | Pan, LD,Zhang, LZ,Song, BQ,Du, SX,&Gao, HJ.(2011).Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures.APPLIED PHYSICS LETTERS,98(17). |
| MLA | Pan, LD,et al."Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures".APPLIED PHYSICS LETTERS 98.17(2011). |
入库方式： OAI收割
来源：物理研究所
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。