The energy levels of valence bands (VB) in SbSeBr crystals were calculated for investigation of the photoelectron emission spectra of A5B6C7 - type crystals. The molecular model of this crystal was used for calculation of VB by the Density Functional Theory (DFT) and Unrestricted Hartree - Fock (UHF) methods. The molecular cluster consisting of 20 molecules of SbSeBr was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB in the SbSeBr cluster were compared with experimental photoelectron emission spectra from VB of A5B6C7 - type crystals. The results of comparison clarify that the atomic vibrations are one of possible reasons for the smoother appearance of the experimental X-ray photoelectron spectrum (XPS).
Financed by the National Centre for Research and Development under grant No. SP/I/1/77065/10 by the strategic scientific research and experimental development program:
SYNAT - “Interdisciplinary System for Interactive Scientific and Scientific-Technical Information”.