W. Körner, P. Gumbsch, C. Elsässer

Physical Review B, 86, (2012), 165210 1-5

Crystalline and amorphous zinc-tin-oxide phases (c- and a-ZTO) are analyzed using density functional theory with a focus on deep subgap states, which were recently observed experimentally. Our study reveals that the broader defect band above the valence band in stoichiometric a-ZTO is due to undercoordinated single oxygen atoms whereas the narrower one belowthe conduction band is caused by stronglymiscoordinated tin-oxygen atom complexes. Our conclusion that the deep levels above the valence band clearly originate from undercoordinated oxygen atoms is further supported by the result that hydrogen doping suppresses these levels by creating O-H bonds. This observation has also been made in experiments.