Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
文献类型：期刊论文
| 作者 | Li, X ; Feng, J ; Wang, EG ; Meng, S ; Klimes, J ; Michaelides, A |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2012 |
| 卷号 | 85期号:8 |
| 关键词 | SURFACES ADSORPTION NI(111) |
| ISSN号 | 1098-0121 |
| 通讯作者 | Li, X: Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. |
| 中文摘要 | We investigate the interaction between water and metal-supported graphene through van der Waals density functional theory calculations. Our results show a systematic increase in the adsorption energy of water on graphene in the presence of underlying metal substrates. In addition, we find that the electronic nature of the graphene-metal contacts behave differently upon water adsorption: In the case of a weak, physical graphene-metal contact, the charge carrier doping level of graphene is tuned by water, resulting in a Fermi level shift on the order of similar to 100 meV. In the case of a strong chemical graphene-metal contact, the pi and pi* bands of graphene are hardly perturbed by water adsorption. These results illustrate the correlated nature of the interactions between water, graphene, and metal substrates, and show that the electronic structure and the doping level of graphene can be tailored by water deposition. |
| 收录类别 | SCI |
| 资助信息 | NSFC [10974238, 91021007, 11174009, 11074287]; MOST of China; European Research Council; UCL; EPSRC; CAS |
| 语种 | 英语 |
| 公开日期 | 2013-09-18 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/39926]  |
| 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 | Li, X,Feng, J,Wang, EG,et al. Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory[J]. PHYSICAL REVIEW B,2012,85(8). |
| APA | Li, X,Feng, J,Wang, EG,Meng, S,Klimes, J,&Michaelides, A.(2012).Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory.PHYSICAL REVIEW B,85(8). |
| MLA | Li, X,et al."Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory".PHYSICAL REVIEW B 85.8(2012). |
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来源：物理研究所
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