Role of the organic cation in hybrid halide perovskites: A computational study

Hybrid halide perovskites are currently the most studied optoelectronic materials. They have been successfully employed as the active material in solar cells. Despite the achieved success of these materials, the properties of these hybrid frameworks of an inorganic lattice that includes organic cations are not fully understood. This is because of the multiple complex processes that are operative in these materials and it is very hard to unravel them just on basis of experiments. Therefore, computational studies of these materials are important to gain insight in the material structure, the electronic structure and the processes dictated by these properties. An additional advantage of computational studies is that properties can be predicted without actually making the materials in the lab. Such computational study thus give insights in the functioning of hybrid perovskite materials and gives directions to their further development. Of particular interest in this thesis is the role of the organic cation. In some earlier studies it has been pointed out that he role and presence of the organic cations is just limited to stabilizing the structure of hybrid perovskites without influencing the electronic energy states. In this thesis we examine the role of the organic cation in detail, demonstrating that the organic cation has a distinct effect on the electronic structure of hybrid halide perovskites.