期刊
PHYSICA B-CONDENSED MATTER
卷 406, 期 22, 页码 4296-4299出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2011.08.068
关键词
Graphenes; Doping; Charge distribution; SiC
资金
- National Natural Science Foundation of China [10874089, 51032002]
- Natural Science Foundation of Jiangsu Province of China [BK2008398]
- National High Technology Research and Development Program [2011AA050526]
- Jiangsu Innovation Program for Graduate Education [CXZZ11_0190, CX08B_005Z]
- China Postdoctoral Science Foundation [20090461114]
- Jiangsu Planned Projects for Postdoctoral Research Funds [0902093C]
We performed first-principle density-functional theory calculations to study the charge distributions of Li-doped few-layer graphenes on C-terminated 6H-SiC (000 (1) over bar) surface. The charge transfer is investigated based on the electronic band structure and corresponding charge density difference. Furthermore, the values of transferred charges calculated by the Bader charge population scheme are given. It reveals that the graphene layers are all n-type doped. Most of the transferred charges reside on the bounding graphene layer between Li atom and graphenes and, only a few on the interior layers and substrate. It is found that the C-terminated SiC (000 (1) over bar) substrate supporting graphenes hardly influences the charge distribution of Li-doped graphenes. (C) 2011 Elsevier B.V. All rights reserved.
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