Modeling of Lead Halide Perovskites for Photovoltaic Applications

Radi A. Jishi, Oliver B. Ta, Adel A. Sharif

We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=…