The effect of intrinsic defects, cation vacancies (VCu, VIn) and antisite defects (InCu, CuIn) in non-stoichiometric material was studied on the basis of  ab initio  electronic structure calculations; made using the augmented spherical wave method. It was found that an energy shift of the center of gravity of the S 3p band was a key parameter which controlled a change in conduction type. On the basis of the calculated results, a study was also made of the role which was played by ordered intrinsic defects in the electronic structure of chalcopyrite/defect-chalcopyrite heterojunctions.

T.Yamamoto, H.Katayama-Yoshida: Materials Science Forum, 1995, 196-201, 1667-72