Distribution and self-assisted diffusion of Be and Mg impurities in ZnO

doi:10.1039/c6cp03256g

UM > INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING

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	Distribution and self-assisted diffusion of Be and Mg impurities in ZnO
	Dingyu Yong 1; Haiyan He 1; Zikang Tang2,3 ; Bicai Pan 1
	2016-06-29
Source Publication	Physical Chemistry Chemical Physics
ISSN	1463-9084
Volume	18 Issue:29 Pages:19631-19636
Other Abstract	The band gap width of the Be-doped ZnO correlates strongly with the distribution of the dopants. By performing first-principles calculations, it is found that an interstitial Be (Be_i) atom preferably migrates in a basal plane. During the migration, such a Be_i atom favorably bonds to a substituted Be (Be_Zn) atom, forming a new defect complex (2Be)_Zn, showing a trend of aggregation of Be atoms in ZnO. Furthermore, the stability of the defect complex (2Be)_Zn can be weakened by a substituted Mg (Mg_Zn). So, the Mg impurities in Be-doped ZnO might suppress the aggregation of Be, so as to significantly improve the effect of the doped Be on modulating the band gap of ZnO.
DOI	10.1039/c6cp03256g
URL	View the original
Indexed By	SCIE
Language	英語English
WOS Research Area	Chemistry ; Physics
WOS Subject	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS ID	WOS:000380343100015
Publisher	ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Scopus ID	2-s2.0-84979503382
Fulltext Access	View Full-Text via DOI View Full-Text via Web of Science View Full-Text via Scopus
Citation statistics
Document Type	Journal article
Collection	INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding Author	Bicai Pan
Affiliation	1.Key Laboratory of Strongly-Coupled Quantum Matter Physics, Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China. 2.The Institute of Applied Physics and Materials Engineering, University of Macau, Avenida da Universidade, Taipa, Macau, China 3.State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China
Recommended Citation GB/T 7714	Dingyu Yong,Haiyan He,Zikang Tang,et al. Distribution and self-assisted diffusion of Be and Mg impurities in ZnO[J]. Physical Chemistry Chemical Physics, 2016, 18(29), 19631-19636.
APA	Dingyu Yong., Haiyan He., Zikang Tang., & Bicai Pan (2016). Distribution and self-assisted diffusion of Be and Mg impurities in ZnO. Physical Chemistry Chemical Physics, 18(29), 19631-19636.
MLA	Dingyu Yong,et al."Distribution and self-assisted diffusion of Be and Mg impurities in ZnO".Physical Chemistry Chemical Physics 18.29(2016):19631-19636.

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