dTe材料中氢与阳离子空位复合杂质的束缚能

he structural and electronic properties of hydrogen-Cd vacancy complex in CdTe have been studied by using density functional theory. Three typical complexes between hydrogen and Cd vacancy were found in our present study. The stablest complex P2 was predicted by using the formation energy and the binding energy. We found that the formation of the complex is exothermic and its binding energy is extremely large. The analysis of the transition energy level indicates that the forming of the complex turns the double acceptors caused by Cd vacancy to be a single one. The position of the single acceptor deeper than the shallow acceptor derived from the cation vacancy. At the same time, the forming of the complex directly increases the lifetime of the minority carrier from decreasing its concentration. The mechanism of the hydrogen passivation effect was also briefly discussed in our present study.