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	Band structures of Si nanowires with different surface terminations
	You Siyu ; Wang Yan
	2010-05-07 ; 2010-05-07
关键词	Theoretical or Mathematical/ ab initio calculations band structure effective mass elemental semiconductors energy gap nanowires silicon/ band structures surface terminations (100) silicon nanowires first-principles calculation direct bandgap semiconductors F termination H termination orbital mixing indirect bandgap semiconductor Si/ A7320D Electron states in low-dimensional structures A7320A Surface states, band structure, electron density of states A7115A Ab initio calculations (condensed matter electronic structure)/ Si/el
中文摘要	(100) silicon nanowires (SiNW) with different sizes and different surface terminations are studied with first-principles calculation. The results show that the one dimensional band structures of (100) SiNW with H and F terminations are both direct bandgap semiconductors, but SiNWs with an F termination have a smaller band gap and valence effective mass than SiNWs with an H termination. This can be interpreted via the sigma - eta mixing effect, i.e., the non-bonding 2P electrons (n) of F atoms produce an important orbital mixing with the sigma valence electrons. We also predict from the calculations that the extreme of (100) SiNW -a 2*2 helical Si atom chain - is an indirect bandgap semiconductor. This prediction is explained at the end of this paper.
语种	中文 ; 中文
出版者	Science Press ; China
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/16588]
专题	清华大学
推荐引用方式 GB/T 7714	You Siyu,Wang Yan. Band structures of Si nanowires with different surface terminations[J],2010, 2010.
APA	You Siyu,&Wang Yan.(2010).Band structures of Si nanowires with different surface terminations..
MLA	You Siyu,et al."Band structures of Si nanowires with different surface terminations".(2010).

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