Electronic and Optical Properties of Noble Metal Oxides M2O (M = Cu, Ag and Au): First-principles Study

In this work, first-principles calculations for the structural, electronic, and optical properties of noble metal oxides M2O (M = Cu, Ag, Au) with the cuprite structure are performed by using a plane wave pseudopotential method in the framework of density functional theory (DFT) and the generalized gradient approximation (GGA). The structural, electronic, and optical properties are investigated and discussed. For Cu2O and Ag2O, good agreement was achieved between calculated and experimental results. Within the same framework, Au2O is predicted to be a semiconductor. In comparison with the copper and the silver oxides, the gold oxide has less ionic bonding between Au and O, and the intra-atomic hybridization is expected to be more evident as the depletion of the Au 5d shell appears to be more profound than it is for the Cu 3d and the Ag 4d shells.