Electronic structure of silver chalcogenides investigated by hard x-ray photoemission spectroscopy and density functional theory calculations

Abstract

We have investigated the electronic structure of silver chalcogenides Ag2X (X = S, Se, Te) and their solid solutions using hard x-ray photoemission spectroscopy in combination with density functional theory calculations using generalized gradient approximation (GGA). By including the corrections for on-site Coulomb interactions (GGA + U), we successfully reproduced the valence band photoemission spectra, which consist mainly of the Ag 4d band, by calculation. The estimated values for U = 4-6 eV are slightly high for Ag 4d electrons but are consistent with those used in previously reported structural studies. On the other hand, the magnitude of the energy gap is virtually independent of U. These results suggest the strong correlation between Ag 4d electrons in Ag2X compounds to have surprisingly little impact on their electron transport properties.