Generic origin of subgap states in transparent amorphous semiconductor oxides illustrated for the cases of In-Zn-O and In-Sn-O

We present a microscopic interpretation for the appearance and behaviour of subgap states in stoichiometric and oxygen-deficient, amorphous In–Zn–O (a-IZO) and In–Sn–O (a-ITO) derived from a density functional theory analysis using a self-interaction-correction scheme. Our findings concerning the defect structures and the resulting deep levels are qualitatively similar to earlier results on a-IGZO and a-ZTO and in agreement with recent experimental results. Based on our extensive set of DFT results for In-, Sn-, Zn- based oxides we develop a general concept of the subgap states which is applicable to these systems. Electronic defect levels in the lower half of the band gap are created by undercoordinated oxygen atoms while local oxygen deficiencies cause defect levels in the upper part of the band gap.