Distribution and self-assisted diffusion of Be and Mg impurities in ZnO
Distribution and self-assisted diffusion of Be and Mg impurities in ZnO
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Be、Mg杂质在ZnO中的分布及自辅助扩散
DOI：
10.1039/c6cp03256g
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发表时间：
2016
影响因子：
3.3
通讯作者：
Pan Bicai
中科院分区：
文献类型：
--
作者：
Yong Dingyu;He Haiyan;Tang Zikang;Pan Bicai
Be掺杂ZnO的带隙宽度与掺杂剂的分布密切相关。通过第一性原理计算发现，间隙Be（Bei）原子优先在基面上迁移。在迁移过程中，Be原子与被取代的Be（BeZn）原子形成新的缺陷复合物（2Be）Zn，表现出Be原子在ZnO中聚集的趋势。此外，缺陷络合物（2Be）Zn的稳定性可以被取代的Mg（MgZn）削弱。因此，Be掺杂ZnO中的Mg杂质可能抑制了Be的聚集，从而显著提高了Be掺杂对ZnO带隙的调制效果。
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.