The mechanism of the dielectric properties of oxygen vacancies in ZnO were studied using ab initio numerical simulations. It was revealed that the appearance of oxygen vacancies led to a wider energy band-gap, obvious blue-shift and an increase in the peak dielectric function as compared to intrinsic ZnO simulations. It was shown that the main mechanism influencing the dielectric properties was the electron displacement polarization.

Polarization Mechanism of Oxygen Vacancy and Its Influence on Dielectric Properties in ZnO. L.N.Wang, X.Y.Fang, Z.L.Hou, Y.L.Li, W.Kun, Y.Jie, M.S.Cao: Chinese Physics Letters, 2011, 28[2], 027101