Abstract
AbstractWe have studied the electronic structures of CuIn(S0.875X0.125)2 (X=B, C, N, Si or P) based on the ab-initio electronic band structure calculations using the augmented spherical wave (ASW) method. We have clarified that the physical characteristics of the p-type doped CuInS2 crystals are mainly determined by a change in the strength of interactions between Cu and S atoms. On the basis of the calculated results, we discussed the material design considerations, such as controlling the strength of resistivity for p-type doped CulnS2 materials and converting the conduction type, from n-type to p-type by a codoping method.
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