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

文献情報

出版日 2016-06-29

DOI 10.1039/C6CP03256G

インパクトファクター 3.676

著者

Dingyu Yong, Haiyan He, Bicai Pan

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要旨

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 (Bei) atom preferably migrates in a basal plane. During the migration, such a Bei atom favorably bonds to a substituted Be (BeZn) 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 (MgZn). 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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