Characterizing MAPbI₃ with the aid of first principles calculations

Methylammonium lead iodide (MAPbI₃) presents numerous characteristics which make it more complex than conventional semi-conductors. In this chapter, we present a survey of the valuable insights provided by first principles calculations into the atomic scale properties of the material. We cover the roles of different types of bonding and their influence on the structure and phase stability; dynamical effects, with an emphasis on the significant anharmonicity present due both to the soft nature of the material and rotations of the MA cation; the wide ranging influence of spin-orbit coupling on the band structure, as well as electron-phonon coupling and its influence on charge carrier dynamics; and finally, the nature of point defects, and their electronic structure and mobility.