First-principles study of antisite defects in perovskite stannates

Authors

Santosh KC, San Jose State UniversityFollow
Andrew Rowberg, University of California, Santa Barbara
Leigh Weston, Lawrence Berkeley National Laboratory
Chris Van de Walle, University of California, Santa Barbara

Publication Date

November 2019

Document Type

Article

Publication Title

Journal of Applied Physics

Volume

126

Issue

19

DOI

10.1063/1.5126206

Abstract

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, SrSn antisites may act as compensating centers.

Comments

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Copyright © 2019, AIP Publishing LLC

Recommended Citation

Santosh KC, Andrew Rowberg, Leigh Weston, and Chris Van de Walle. "First-principles study of antisite defects in perovskite stannates" Journal of Applied Physics (2019). https://doi.org/10.1063/1.5126206