Electronic band structure of ordered vacancy defect chalcopyrite compounds with formula II-III2-VI4 -: art. no. 035201

First-principles local-density-functional calculations are presented for the electronic band structures of the ordered vacancy defect chalcopyrites with formula II-III2-VI4 for II=Zn, Cd, Hg, III=Al, Ga, In, and VI=S, Se, Te. Their relationship with the band structure of their parent chalcopyrite compounds I-III-VI2 with I=Cu, Ag, and their grand parent II-VI compounds is clarified. An empirical correction for the band gaps beyond local-density approximation is introduced and shown to give good agreement for cases where data are available. The chemical trends are discussed.