Resonant photoemission at the O1s threshold to characterize In2O3 single crystals

• The valence band (VB) maximum and width of the conduction band states are manifested.
• The degree of covalent bonding contributions is larger than predicted by theory.
• We found an Indium partial density of states in the VB.
• Continuously distributed oxygen derived hole states exist in the VB and the band gap.
• A 3 h-Auger decay indicates localized defect states involving charge transfers.

We report on spectroscopic investigations on In2O3 single crystals. We focus on the detailed analysis of the O1s resonance profile by resonant photoelectron spectroscopy. We analyze the electronic structure and assign the O2p to build the valence band and both, O2p and In5s5p states to contribute to the conduction band (CB). We determine the partial density of states for the valence and CBs and find a strong hybridization of O2p and In5s states. This is deduced from constant final state spectra on the O-KLL-Auger over the O K-edge and In M4,5-edge and a comparison to the corresponding X-ray absorption spectroscopy data. We also identify several types of defects. A broad band of oxygen derived defects is identified that extends throughout the gap. These are attributed to small polarons which cause an anti-resonance in the valence states around the O1s threshold. In addition, a separate Auger decay at resonance indicates the existence of localized charge transfer states which involves localized In5s5p states.