Intrinsic defects in CdTe and CdZnTe alloys

摘要

The Cd vacancy (V_(Cd)) and Te anti-site (Te_(Cd)) are two dominant defects in CdTe and CdZnTe alloys grown in Te-rich conditions. We examine the properties of these two intrinsic defects in Cd_(1-x)Zn_xTe alloys with x<0.5 using first-principles calculations. It is shown that Cd vacancies become progressively more favourable with increasing Zn content, in contrast with Te anti-sites, which show the opposite behaviour, explaining the trend towards p-type conductivity in Cd_(1-x)Zn_xTe.