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. |
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