期刊
APPLIED PHYSICS LETTERS
卷 95, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3179426
关键词
adsorption; dangling bonds; density functional theory; electronic structure; elemental semiconductors; energy gap; graphene; silicon; surface states
资金
- National NSF [10732040, BK2008042]
- MOE [IRT0534]
- Jiangsu Province Innovation Project for Graduate Student [CX07B_064z]
- [2007CB936204]
We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of zigzag chains across their width adsorbed perpendicularly to the Si dimer rows possess an energy gap, while wider Z-GNRs are metallic due to width-dependent interface hybridization. The Z-GNRs can be metastably adsorbed parallel to the Si dimer rows, but show uniform metallic nature independent of ribbon width due to adsorption-induced dangling-bond states on the Si surface.
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