A Codoping Method in CuInS2 Proposed by ab initio Electronic Structure Calculations

We have investigated the influence of p- or n-type doping on the electronic structures of CuInS₂ using first-principles calculations. We find that the incorporation of N or P in p-type doped CuInS₂ leads to the substantial destabilization of the charge distributions due to an increase in the Madelung energy in contrast to n-type dopants. We discuss the effects of In codoping on N or P incorporation in p-type codoped CuInS₂· Our results reveal that the co-incorporation of P with the In atoms in codoped p-type CuInS₂ produces high P concentrations compared with p-type CuInS₂ doped with P alone. Our calculations thus predict that the “codoping method (doping n- and p-type dopants simultaneously)” is effective for the fabrication of high-conductivity p-type CuInS₂ with chalcopyrite structures.