Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions

Vladimir Saleev; Alexandra Shipilova

doi:10.1142/s021798491950386x

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arXiv · 1808.09841

Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions

Vladimir Saleev·Alexandra Shipilova

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Abstract

The first principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, $CsPb(I_{1-x}Cl_x)_3$ and $CsPb(I_{1-x}Br_x)_3$, 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 $0\le x\le 1$.

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Vladimir Saleev, Alexandra Shipilova. 2018-08-23. Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions. https://doi.org/10.1142/s021798491950386x

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