Predictions for p-Type CH3NH3PbI3 Perovskites

Approaches for doping organic–inorganic CH3NH3PbI3 halide perovskite solar cell materials are investigated by density-functional theory calculations of the extrinsic doping properties of CH3NH3PbI3. Our results reveal that p-type CH3NH3PbI3 halide perovskites can be realized by incorporation of some group IA, IB, or VIA elements such as Na, K, Rb, Cu, and O at I-rich growth conditions. We further show that n-type CH3NH3PbI3 halide perovskites are more difficult to realize due to the formation of neutral defects or compensation from intrinsic point defects. Our results suggest that nonequilibrium growth conditions and/or processes may be required to produce n-type CH3NH3PbI3 halide perovskites.