Al-doped CuInSe_2: An ab initio study of structural and electronic properties of a photovoltaic material

摘要

Aluminum substitution in CuInSe_2 could have important implications for photovoltaic applications. To better understand the Al doping effects, we have performed density functional calculations on the CuInSe_2 chalcopyrite as well as on Al-doped derivative compounds with different concentrations using the generalized gradient approximation. The structural and electronic properties of the pure and Al-doped CuInSe_2 have been calculated. We find that the substitution of In by Al creates structural deformation, and the band gap of CuIn_(1-x)Al_xSe_2 broadens as Al content increases. These are further discussed with the analysis of lattice parameters, bond lengths and angles, and electronic structures changes.