Defect engineering of BaSnO3 for high-performance transparent conducting oxide applications

The high cost and low abundance of indium has driven research to find In-free n-type transparent conducting oxides (TCOs). La-doped cubic perovskite BaSnO3 has been reported to possess electron mobilities as high as 320 cm(2) V-1 s(-1) for carrier concentrations of 8 x 10(19) cm(-3), comparable to the very best TCOs. To date, however, the origins of conductivity in this material have remained unclear. Here we study the defect chemistry of BaSnO3 using a hybrid density functional theory approach, in order to understand how to control the n-type conductivity. We show that in undoped samples, native defects cannot cause high levels of n-type conductivity; however, adventitious H present in samples can act as shallow donors. By studying the effect of a range of donor dopants, we pinpoint ideal growth conditions and donor dopants for high-performance n-type BaSnO3 samples. DOI: 10.1103/PhysRevB.87.161201