First-principles study of antisite defects in perovskite stannates
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Nov 15, 2019
- Source ID
- 10.1063/1.5126206
Entities
People
- Andrew Rowberg
- Chris G. Van de Walle
- L. Weston
- Santosh Kc
Organizations
- Lawrence Berkeley National Laboratory
- National Science Foundation
- Office of Naval Research
- San José State University