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

TL;DR

This paper develops a tight-binding model for inorganic lead halide perovskites, accurately reproducing their band structure and enabling efficient atomistic simulations of nanostructures.

Contribution

It introduces a corrected empirical tight-binding model specifically for inorganic lead halide perovskites in cubic phase, matching DFT calculations.

Findings

Tight-binding model fits DFT band structures accurately.

Model enables efficient simulations of nanostructures.

Good agreement between tight-binding and DFT calculations.

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.