Molecular dynamic simulations of hybrid halide perovskites: The effect of bond rigidness and heating on structural properties

Hybrid organolead halide perovskites are a class of semiconductors with ABX₃ (X = Cl, Br, I) structures consisting of lead cations in 6- fold coordination (B site), surrounded by an octahedron of halide anions (X site, face centered) together with the organic components in 12-fold cub octahedral coordination. The halide perovskites (among them CH₃NH₃PbX₃, methylammonium lead halide, X-halogen) combine the favourable carrier transport of inorganic semiconductors with the facile processing of organic materials. These hybrid perovskites have a direct band gap, a large absorption coefficient as well as a high charge carrier mobility that represent a very attractive characteristic of costeffective solar cells. The main effects of the gate voltage and light illumination on the transport of the perovskite channels are directly dependent on the perovskite structure properties. The structure peculiarities, on the other hand, define both the fabrication and characterization of phototransistors based on hte solution-processed organolead perovskites. In this work the structure properties of solution-state organolead trichloride (CH₃NH₃PbX₃) have been investigated using molecular dynamics simulation method. With the different model representations we have been aimed to analyze the structure peculiarities of CH₃NH₃PbX₃ system depending on the heating process and a type of chemical bonding within the perovskite unit cell.