Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application

Through density functional theory calculations, we show that the alloy perovskite system BaZr1–xTixS3 (x 0) may not be stable under thermal equilibrium growth conditions. Calculations of decomposition energies suggest that introducing compressive strain may be a plausible approach to stabilize BaZr1–xTixS3 thin films.