Binding energies and chemical shifts of least bound core electron excitations in cubic ANB8−N semiconductors

Abstract

AbstractCore electron binding energies EB with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic ANB8−N semiconductors. Starting from the HF‐binding energy of the free atom absolute values of EB are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electro‐static model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non‐diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS‐measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary ANB8−N compounds.