A study was made of the electronic structure and native defects in transparent

conducting oxides CuScO2 and CuYO2 using first-principle calculations. Some

typical native copper-related and oxygen-related defects, such as vacancies,

interstitials and antisites in their relevant charge state were considered. The results

of the calculation showed that CuMO2 (M = Sc, Y) was unable to exhibit n-type

conduction. It was found that the copper vacancy and oxygen interstitial had a

relatively low formation energy and were the relevant defects in CuScO2 and

CuYO2. The copper vacancy was the most efficient acceptor and, under O-rich

conditions, the oxygen antisite also became an important acceptor and played an

important role in p-type conductivity.

First-Principle Study of Native Defects in CuScO2 and CuYO2. Z.J.Fang, L.J.Shi,

Y.H.Liu: Chinese Physics B, 2008, 17[11], 4279-84