The structural and electronic properties of hydrogen–Cd vacancy complexes in CdTe were studied using density functional theory. Three typical complexes between hydrogen and Cd vacancy were found. The most stable complex, P2, was predicted from the formation energy and the binding energy. It was found that the formation of the complex was exothermic and that its binding energy was extremely large. Analysis of the transition energy level indicated that formation of the complex turned the double acceptors caused by a Cd vacancy into single ones. The position of the single acceptor deeper than the shallow acceptor resulted from the cation vacancy. At the same time, formation of the complex directly increased the lifetime of the minority carrier from decreasing its concentration.

Binding Energy of Hydrogen–Cd Vacancy Complex in CdTe. X.D.Qu, L.Z.Sun, Y.P.Chen, W.Lu, J.X.Zhong: Physics Letters A, 2009, 373[7], 791-4