Halide Perovskites

1.2 Ab Initio and First Principles Studies of Halide Perovskites

Jacky Even¹ and Claudine Katan²

¹ Univ Rennes, INSA Rennes, CNRS, Institut FOTON – UMR 6082, 35000 Rennes, France

² Univ Rennes, ENSCR, INSA Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, 35000 Rennes, France

1.2.1 Introduction to Ab Initio and DFT Studies of All‐inorganic, 3D and Layered Hybrid Organic Metal Halide Perovskites

Before the emergence of halide perovskites in the field of photovoltaics [1-10], layered hybrid organic perovskites (HOPs) already exhibited promising optoelectronic properties for applications in optoelectronics and microelectronics [11-16]. Nowadays, 3D lead‐halide‐based HOP of general formulae CH₃NH₃PbX₃ (X = I, ...