Tuning Metal Halide Perovskite Electronic Structures by the Incorporation of Iron Dopants

Metal halide perovskites have seen widespread use as photovoltaics. One such reason metal halide perovskites are attractive is due to their directly tunable band structure.¹ One such method to tailor perovskites for their desired application is the introduction of a dopant to the structure of the perovskite.^2,3 Using first-principal techniques, we simulate the introduction of iron dopant configurations into a HfSnS₃ perovskite and analyze the effects on the electronic structure.