Using first-principles method within the framework of the density functional theory, a study was made of the formation energies and binding energies of multiple hydrogen-mercury vacancy complex impurities (nH-VHg, n = 1, 2, 3, 4) in Hg0.75Cd0.25Te. It was found that, when mercury vacancies existed in Hg0.75Cd0.25Te, the formation of the complex impurity between H and VHg (1H-VHg) was easy and its binding energy was up to 0.56eV. In this case, the deep acceptor level of mercury vacancy was passivated. As the hydrogen concentration increased, it was found that the complex impurity between VHg and two hydrogen atoms (2H-VHg) was more stable than 1H-VHg. This complex passivated both the two acceptor levels introduced by mercury vacancy and neutralized the p-type dopant characteristics of VHg in Hg0.75Cd0.25Te. Moreover, it was found that the complex impurities formed by one VHg and three or four H atoms (3H-VHg, 4H-VHg) were still stable in Hg0.75Cd0.25Te, changing the VHg doped p-type Hg0.75Cd0.25Te to n-type material.

Hydrogen Passivation and Multiple Hydrogen-Hg Vacancy Complex Impurities (nH-VHg, n = 1, 2, 3, 4) in Hg0.75Cd0.25Te. L.Xue, D.H.Tang, X.D.Qu, L.Z.Sun, W.Lu, J.X.Zhong: Journal of Applied Physics, 2011, 110[5], 053704