First-principles study of antisite defects in perovskite stannates

被引：11

作者：

Kc, S. ^{[1
,2
]}

Rowberg, A. J. E. ^{[1
]}

Weston, L. ^{[3
]}

Van de Walle, C. G. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Mat Dept, Santa Barbara, CA 93106 USA

[2] San Jose State Univ, Chem & Mat Engn, San Jose, CA 95112 USA

[3] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2019年 / 126卷 / 19期

基金：

美国国家科学基金会;

关键词：

SRSNO3;

D O I：

10.1063/1.5126206

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The perovskite stannates BaSnO3 and SrSnO3 are being actively explored for applications as transparent conductors, in power or high-frequency electronics, and as channel materials in epitaxial integration with functional perovskites. Realizing these applications requires controlled n-type doping, i.e., avoiding the formation of compensating acceptor-type defects. Here, we use density-functional theory to examine the formation of cation antisite defects. Our results indicate that antisites are not a problem in BaSnO3; however, in SrSnO3, Sr-Sn antisites may act as compensating centers. Published under license by AIP Publishing.

引用

页数：5

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