摘要：The characteristics of electronic states of Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from theoretical and experimental points of view. Experimentally, the Cd-vacancy in its negative charge state is found to have C 3 v symmetry and a (−1/−2) transition level at 0.4 eV. Our first principles density functional calculations with hybrid functionals confirm for the first time these experimental findings. Additionally, we find that the C 3 v symmetry and the position of the (−1/−2) transition level are caused by the formation of a hole polaron localised at an anionic site around the vacancy.
