First-principle study of native defects in CuScO_2 and CuYO_2
【摘要】：This paper studies the electronic structure and native defects in transparent conducting oxides CuScO 2 and CuYO 2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO 2 (M = Sc, Y) is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO 2 and CuYO 2 . Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.