Tight-binding description of inorganic lead halide perovskites in cubic phase

Abstract

Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III–V and II–VI semiconductors. However, the standard empirical tight-binding model with sp3d5s∗ basis gives nearly perfect fit of band structure calculated in the density functional theory. The tight-binding calculations of ultrathin CsPbI3 layer show good agreement with the corresponding DFT calculations. The parameters corrected for the experimental data allow for the numerically cheap atomistic calculations of inorganic perovskite nanostructures.