Electronic structure and optical constants of CsPbCl3: The effect of approaches within ab initio calculations in relation to X-ray spectroscopy experiments

We report on experimental and theoretical studies of the electronic structure and optical properties of cesium lead chloride, CsPbCl3. We employ X-ray photoelectron spectroscopy (XPS) to determine binding energies of core-level electrons of as-grown surface of CsPbCl3 crystal and to measure the energy distribution of electronic states in the valence band region. To achieve the best agreement between the shape and energy positions of peculiarities of the XPS valence-band spectrum and the curve of total density of states, we used various approaches treating exchange-correlation potential. In particular, we have realized that the fair agreement is derived when performing calculations within a density functional theory framework using modified Becke-Johnson potential and treating the Hubbard parameter U and spin-orbit coupling. Using possibilities of this technique, we study in detail curves of partial density of states, energy band dispersion, and principal optical constants of CsPbCl3.

Automated summary

The electronic structure and optical properties of cesium lead chloride (CsPbCl3) were studied experimentally and theoretically in this research. X-ray photoelectron spectroscopy was used to measure core-level electron binding energies and valence band electronic states distribution of CsPbCl3. Various approaches were employed to achieve agreement between XPS spectra and density of states curve, with modified Becke-Johnson potential and treatment of Hubbard parameter U and spin-orbit coupling showing fair agreement. This study explored partial density of states curves, energy band dispersion, and principal optical constants of CsPbCl3 using these techniques.