Robust Bloch character at the band edges of hybrid halide perovskites

The high-symmetry pseudocubic init cell is often used for modelling the electronic structure of halide perovskites. However, direct comparison of the band structure with more realistic low-symmetry phases is impeded by the zone folding. We utilize a spectral density technique in order to reduce the supercell band structure to a common Bloch basis. This allows us to compare the electronic structure of high- and low-symmetry phases as well as investigate effects of structural and compositional disorder on states near to the band edges that govern transport, dissociation and recombination of optical excitations.

Robust Bloch character at the band edges of hybrid halide perovskites Journal Articles