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	Ab initio study of hydrogen-boron interactions in diamond films
	Fengbin Liu ; Jiadao Wang ; Darong Chen
	2010-10-12 ; 2010-10-12
关键词	Theoretical or Mathematical/ ab initio calculations bonds (chemical) boron density functional theory diamond electrical conductivity electronic density of states hydrogen passivation surface treatment thin films/ ab initio calculation hydrogen-boron interactions diamond films density functional theory equilibrium geometry density of states hydrogen atom density diamond surface surface passivation n-type conductivity B-2Hbc complex C:B,H/ A7320A Surface states, band structure, electron density of states A6150L Crystal binding A7125X Electronic structure of fullerenes and fullerene-related materials intercalation compounds A7115M Density functional theory, local density approximation (condensed matter electronic structure) A7115A Ab initio calculations (condensed matter electronic structure)/ C:B,H/ss B/ss C/ss H/ss B/el C/el H/el B/dop H/dop
中文摘要	Based on density functional theory, the equilibrium geometries and densities of states corresponding to several diamond models with different hydrogen-boron complexes have been investigated. The results indicated that when the density of hydrogen atom is comparable to that of boron, the diamond surface exhibits no shallow acceptors as a result of a passivation of boron by hydrogen atom. When the density of hydrogen atom is two times higher than that of boron, the diamond surface converts to a n-type conductivity induced by a B-2H/sub bc/ complex. The results in this work confirm the previous experimental findings.
语种	英语
出版者	American Scientific Publishers ; USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/80378]
专题	清华大学
推荐引用方式 GB/T 7714	Fengbin Liu,Jiadao Wang,Darong Chen. Ab initio study of hydrogen-boron interactions in diamond films[J],2010, 2010.
APA	Fengbin Liu,Jiadao Wang,&Darong Chen.(2010).Ab initio study of hydrogen-boron interactions in diamond films..
MLA	Fengbin Liu,et al."Ab initio study of hydrogen-boron interactions in diamond films".(2010).

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