First-principles study of Be doped CuAlS2 for p-type transparent conductive materials

CuAlS2 has attracted much attention recently as a p-type transparent conductive material. In this paper, we investigate the site preference of substitutional Be in CuAlS2 and the transition level of BeAl using the first-principles calculation. We find that Be would be doped effectively at Al sites in CuAlS2 as a good p-type dopant. In addition, we speculate that Be–Mg or Be–Zn codoped CuAlS2 could have a mobility enhancement and thus a good p-type conductivity due to low lattice distortion.