期刊
CHEMICAL PHYSICS LETTERS
卷 506, 期 4-6, 页码 221-225出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.03.004
关键词
-
资金
- Australian Commonwealth Government
- New Energy and Industrial Technology Development Organization (NEDO), Japan
Si nanosheets are a promising candidate material for nanoscale devices but a thorough understanding of their surface properties is still lacking. Here we find, using first-principles molecular-dynamics calculations, a new surface structure specific to a double-layer Si nanosheet. The new surface structure, which can be labeled as Si(1 1 1)-2 x 2 in the same fashion as the bulk Si surface, is formed during surface reconstruction at finite temperature. The reconstructed nanosheet surface consists of highly distorted tetrahedra as on the Si(1 1 1)-2 x 1 surface, but its electronic band structure is markedly different from that of Si(1 1 1)-2 x 1. The vibrational properties of the reconstructed Si nanosheet are also found to reflect the distortion in the tetrahedral order. (c) 2011 Elsevier B.V. All rights reserved.
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