ELECTRONIC-STRUCTURES AND EFFECTS OF S SUBSTITUTIONS IN CUIN(S(0.875)X(0.125))(2) (X=O,N,P,C,SI OR B)

We have studied the electronic structures of CuIn(S(0.875)X(0.125))(2) (X=O, N, P, C, Si or B) based on the ab-initio electronic band struct ure calculations using the augmented spherical wave (ASW) method. For p-type CuInS2 crystals doped with N, P, C, Si or B, compared with the case of undoped CuInS2, we have found a smaller energy difference betw een the center of gravity of 3d bands of Cu close to dopants and that of the outermost p bands of ligands of the Cu atoms. We have clarified the mechanism of dependence of the hybridization between Cu 3d states and the outermost p states of dopants, X, on the Cu to X bond charact er (ionic or covalent).