Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)

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	Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)
	Xu, Q ; Zhang, XW ; Fan, WJ ; Li, SS ; Xia, JB
刊名	computational materials science
	2008
卷号	44 期号:1 页码:72-78
关键词	Density functional theory Electronic structure Alloy Doping
ISSN号	0927-0256
通讯作者	fan, wj, nanyang technol univ, sch elect & elect engn, nanyang ave, singapore 639798, singapore. 电子邮箱地址: ewjfan@ntu.edu.sg
中文摘要	using the density function theory within the generalized gradient approximation, the band structures of wurtzite zno, beo and mgo have been calculated. the effective-mass parameters are fitted using the calculated eigenvalues. the dresselhaus spin-orbit effect appears in the k[1 00] direction, and is zero in the high symmetry direction k[00 1]. the orderings of valence band split by the crystal-field and spin-orbit coupling in wurtzite zno, beo and mgo are identified by analyzing the wave function characters calculated by projecting the wave functions onto p-state in the spherical harmonics. for wurtzite zno, the ordering of valence band is still gamma(7) > gamma(9) > gamma(7) due to the negative spin-orbit coupling splitting energy and the positive crystal-field splitting energy. thus, the thomas' conclusion is confirmed. for wurtzite beo and mgo, although their orderings of valence bands are gamma(7) > gamma(9) > gamma(7) too, the origins of their orderings are different from that of wurtzite zno. zn1-x,yxo (y = mg, be) doped with n and p atoms have been studied using first-principles method. the calculated results show that n atom doped in zn1-x bexo has more shallow acceptor energy level with increasing the concentration of be atom. (c) 2008 elsevier b.v. all rights reserved.
学科主题	半导体材料
收录类别	SCI
语种	英语
公开日期	2010-03-08
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/6326]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Xu, Q,Zhang, XW,Fan, WJ,et al. Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)[J]. computational materials science,2008,44(1):72-78.
APA	Xu, Q,Zhang, XW,Fan, WJ,Li, SS,&Xia, JB.(2008).Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be).computational materials science,44(1),72-78.
MLA	Xu, Q,et al."Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)".computational materials science 44.1(2008):72-78.