Doping in perovskite stannates*

The perovskite stannates (ASnO₃ ; A = Ba, Sr, Ca) are being actively explored for potential
applications as transparent conducting oxides (TCOs) and in oxide electronics. To realize this
potential, doping needs to be controlled. Using first-principles hybrid density functional
calculations, we have performed comprehensive investigations of La donors as well as various
types of defects. We examine the impact on doping as a function of growth conditions and
impurity concentrations. For native defects, we investigate not only vacancies but also antisites.
Trends among the various materials in the family (BaSnO₃, SrSnO₃, and CaSnO₃) are analyzed.
Our results identify optimum growth conditions for high n-type doping and identify defects that
are most likely to impact device properties.