高级检索   注册
SEMI OpenIR  > 中国科学院半导体研究所(2009年前)  > 期刊论文

题名: Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be)
作者: Xu, Q;  Zhang, XW;  Fan, WJ;  Li, SS;  Xia, JB
发表日期: 2008
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.
KOS主题词: DFT;  Density functionals;  Electronic structure;  alloy;  doping
刊名: COMPUTATIONAL MATERIALS SCIENCE
专题: 中国科学院半导体研究所(2009年前)_期刊论文

条目包含的文件

文件 大小格式
322.pdf352KbAdobe PDF 联系获取全文


许可声明:条目相关作品遵循知识共享协议(Creative Commons)。


推荐引用方式:
Xu, Q ; Zhang, XW ; Fan, WJ ; Li, SS ; Xia, JB .Electronic structures of wurtzite ZnO, BeO, MgO and p-type doping in Zn1-xYxO (Y = Mg, Be) ,COMPUTATIONAL MATERIALS SCIENCE,2008 ,44(1): 72-78
个性服务
 推荐该条目
 保存到收藏夹
 查看访问统计
 Endnote导出
Google Scholar
 Google Scholar中相似的文章
 [Xu, Q]的文章
 [Zhang, XW]的文章
 [Fan, WJ]的文章
CSDL跨库检索
 CSDL跨库检索中相似的文章
 [Xu, Q]的文章
 [Zhang, XW]的文章
 [Fan, WJ]的文章
Scirus search
 Scirus中相似的文章
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。

 

 

Valid XHTML 1.0! 版权所有 © 2007-2012  中国科学院半导体研究所  -反馈
系统开发与技术支持:中国科学院国家科学图书馆兰州分馆(信息系统部)
本系统基于 MIT 和 Hewlett-Packard 的 DSpace 软件开发