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.

6 pages, 4 figures

References in corpus (2)

• Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions

Cited by in corpus (5)

• The Landé factors of electrons and holes in lead halide perovskites: universal dependence on the band gap
• Spin dynamics of electrons and holes interacting with nuclei in MAPbI${}_3$ perovskite single crystals
• Tailoring the electron and hole Landé factors in lead halide perovskite nanocrystals by quantum confinement and halide exchange
• Giant optical orientation of exciton spins in lead halide perovskite crystals
• Material gain and eight-band k.p description for selected perovskites