First-principles study of antisite defects in perovskite stannates

Abstract

The perovskite stannates BaSnO 3 and SrSnO 3 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 BaSnO 3; however, in SrSnO 3, Sr Sn antisites may act as compensating centers.