Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

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	Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study
	Shi HL ; Duan Y
刊名	european physical journal b
	2008
卷号	66 期号:4 页码:439-444
关键词	SPECIAL QUASIRANDOM STRUCTURES ZINCBLENDE OFFSETS GAASN CDTE BEO
ISSN号	1434-6028
通讯作者	shi hl chinese acad sci inst semicond state key lab superlattices & microstruct pob 912 beijing 100083 peoples r china. e-mail address: hlshi@semi.ac.cn
中文摘要	using a first-principles band-structure method and a special quasirandom structure (sqs) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (zn, mg, be)o related random ternary and quaternary alloys. we show that the bowing parameters for znbeo and mgbeo alloys are large and dependent on composition. this is due to the size difference and chemical mismatch between be and zn(mg) atoms. we also demonstrate that adding a small amount of be into mgo reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. we select an ideal n atom with lower p atomic energy level as dopant to perform p-type doping of znbeo and znmgbeo alloys. for n doped in znbeo alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor be atoms increases. this is thought to be because of the reduction of p-d repulsion. the n-o acceptor transition energies are deep in the znmgbeo quaternary alloy lattice-matched to gan substrate due to the lower valence band maximum. these decrease slightly as there are more nearest neighbor mg atoms surrounding the n dopant. the important natural valence band alignment between zno, mgo, beo, znbeo, and znmgbeo quaternary alloy is also investigated.
学科主题	半导体材料
收录类别	SCI
资助信息	national basic research program of china g2009cb929300 national natural science foundation of china 60521001 60776061this work was supported by the national basic research program of china ( 973 program) grant no. g2009cb929300 and the national natural science foundation of china under grant nos. 60521001 and 60776061.
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/172111/7407]
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	Shi HL,Duan Y. Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study[J]. european physical journal b,2008,66(4):439-444.
APA	Shi HL,&Duan Y.(2008).Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study.european physical journal b,66(4),439-444.
MLA	Shi HL,et al."Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study".european physical journal b 66.4(2008):439-444.