Effect of Mn2+substitution doped lattice Zn on intrinsic point defects of ZnO varistor ceramics based on first principles

被引:3
作者
Gao, Chao [1 ,2 ]
Wang, Xin [3 ]
Yang, Hao [1 ,3 ]
Zhou, Fusheng [1 ,2 ]
Zheng, Yao [2 ]
Wu, Zhicheng [1 ]
Zhang, Qiaogen [1 ]
机构
[1] Xi An Jiao Tong Univ, Sch Elect Engn, Xian 710049, Peoples R China
[2] China Southern Power Grid, Elect Power Res Inst, Guangzhou 510663, Peoples R China
[3] Xian Polytech Univ, Sch Elect & Informat, Xian 710048, Peoples R China
基金
中国国家自然科学基金;
关键词
Mn Zn defect; Intrinsic point defects; Formation energy; Electrical characteristic; ELECTRICAL-PROPERTIES; ELECTRONIC-STRUCTURE; GRAIN-BOUNDARY; MN; 1ST-PRINCIPLES; STABILITY; BEHAVIOR; OXYGEN;
D O I
10.1016/j.commatsci.2024.112981
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Transition metal doping is considered one of the most effective approaches for enhancing the electrical properties of ZnO. The performance of ZnO is primarily influenced by intrinsic point defects present in the depletion layer. In this study, we employ first principles calculations to investigate the variation of intrinsic point defects impact of ZnO and Mn2+ substitution doped ZnO. Our findings reveal that Mn2+ substitution significantly improves the conductivity of ZnO by narrowing the band gap. Mn2+ substitution lattice Zn inhibits zinc interstitial formation and promotes oxygen vacancy growth via increasing zinc interstitial formation energy and decreasing oxygen vacancy formation energy. Simultaneously, Mn2+ can cause changes in ZnO crystal lattice.
引用
收藏
页数:8
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