Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes

Jingrui Li, Jari Järvi, Patrick Rinke

We have studied the properties of the prototype hybrid organic-inorganic perovskite ${\text{CH}}_3^{}{\text{NH}}_3^{}{\text{PbI}}_3^{}$ using relativistic density functional theory (DFT)…