Electronic Structures and Effects of S Substitutions in CuIn(S0.875X0.125)2 (X=O, N, P, C, SiorB)

Abstract

We have studied the electronic structures of CuIn(S0.875X0.125)2 (X=O, N, P, C, Si or B) based on the ab-initio electronic band structure 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 between the center of gravity of 3 d 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 3 d states and the outermost p states of dopants, X, on the Cu to X bond character (ionic or covalent).