The first principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, CsPb(I1−xClx)3 and CsPb(I1−xBrx)3, are performed at the level of general gradient approximation of the density functional theory. We use supercell approach for computational modeling of disordered systems, which gives a description of the properties of the structure basing on the average over a set of multiple onfigurations, namely distributions of different species over a given set of atomic positions. The calculations were performed with the CRYSTAL14 program package. The dependence of the band gap and bulk modulus on the content x are investigated over the whole range 0≤x≤1.
@article{arxiv.1808.09841,
title = {Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions},
author = {Vladimir Saleev and Alexandra Shipilova},
journal= {arXiv preprint arXiv:1808.09841},
year = {2020}
}