Bulk Structural and Electronic Properties at the Density Functional Theory and Post-Density Functional Theory Level of Calculation

The class of hybrid (i.e., mixed organic–inorganic) MAPbI_3−x Cl_x perovskites, where MA refers to the methylammonium molecule (CH₃–NH₃) located at the A site of the perovskite (ABX₃), is today the most promising alternative to Si-based solar cells as efficient and economically feasible photovoltaic devices (Norris and Aydill 2012; NREL 2016). These materials can be processed quite inexpensively from solution at low temperature, creating innovative opportunities for economically viable mass production solar cell technology.