Intrinsic defect in CdGa2S4: an approach from first principles

In the presented study first-principles pseudopotential method was used to investigate the formation energy of native point defects in the chalcogenide semiconductor CdGa2S4 compound. Defects such as interstitials of Cd, Ga, and antisites of Cd, Ga in their relevant charge states are considered and discussed. Additional acceptor and donor levels associated with defects that appeared in the band gap were analyzed using GGA + SG15 approximations. Transition levels were calculated for charge states and the behavior of the Fermi level was studied depending on the degree of charge states. Charge localization functions for every defect case were analyzed The presented results in this article provide the pioneer step for experimental study related to the defect formation energy in CdGa2S4 compound.