Structural and electronic properties of CdTe:Cl from first-principles

The structural and electronic properties of the dominant intrinsic defect of the Cd vacancy (VCd) and the Cl impurity in CdTe are studied using density functional theory. VCd is calculated to be a shallow double acceptor. Cl will substitute Te site (ClTe) and then act as a shallow donor in CdTe. Moreover, ClTe can bond with VCd, forming the defect complexes of ClTe–VCd. ClTe−VCd is a shallower acceptor than that of VCd. The defect complexes of (ClTe−VCd)−1 can improve the p-doping behavior of CdTe. - Highlights: • Formation energies of the defects in CdTe are calculated. • Charge densities with the defect states in the band gap are drawn. • Band structures and partial densities of states suggest the defect complex has a lower acceptor level. • The formation of the defect complexes can improve the p-doping behavior of CdTe