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

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