Using first-principles methods, a study was made of the electronic structure, and

intrinsic and extrinsic defects in the transparent conducting oxide. Intrinsic defects,

acceptor-type and donor-type extrinsic defects in their relevant charge state were

considered. The results of calculations showed that the copper vacancy and the

oxygen interstitial were the relevant defects in CuGaO2. In addition, the copper

vacancy was the most efficient acceptor. Substituting Be for Ga gave the prominent

acceptor, and substituting Ca for Cu gave the prominent donors in CuGaO2. The

results of calculations were expected to be a guide to preparing n-type and p-type

samples of CuGaO2.

First-Principles Study of Defects in CuGaO2. Z.J.Fang, C.Fang, L.J.Shi, Y.H.Liu,

M.C.He: Chinese Physics Letters, 2008, 25[8], 2997-3000