LAUSR

Abstract 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.