XPS of incommensurate and electronic structure of thallium chalcogenides

Abstract

The paper presents the X-ray photoelectron spectra (XPS) of the valence band (VB) and of the principal core levels (CL) for the TlInS2 and TlInSe2 single crystals. The XPS were measured with monochromatized Al Kα radiation in the energy range of 0 -- 1400 eV at different temperatures. The resolved splitting of XPS in the incommensurate phase of the ferroelectric semiconductor TlInS2 single crystal was obtained. The VB is located from 0.6 to 10 eV below the Fermi level. Experimental energies of the VB and CL are compared with the results of quantum mechanical ab initio calculations of the molecular model of the TlInSe2 crystal. The electronic structure of the VB and CL is described theoretically by quantum-mechanical Hartree-Fock calculations. The surface and bulk atoms influence the shape of the VB and CL, which is crystallographic plane dependent. The chemical shifts in the both crystals for the Tl, In, S and Se states are obtained.