First-principles study on native point defects of cubic cuprite Ag2O
First-principles study on native point defects of cubic cuprite Ag2O
复制标题
立方赤铜矿Ag2O原生点缺陷的第一性原理研究
DOI：
10.1063/1.4971764
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发表时间：
2016
影响因子：
3.2
通讯作者：
Wu Yelong
中科院分区：
文献类型：
--
作者：
Yin Yuan;Chen Guangde;Duan Xiangyang;Ye Honggang;Jin Wentao;Zhu Youzhang;Wu Yelong
Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (VO) and the oxygen interstitial (Oi) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (VAg) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Agi) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.
