Formation energies of point defects in copper indium diselenide using ab initio methods

The opto-electronic properties of CuInSe₂ and related compounds depend on their defect chemistry in a way that is far from being understood and in which ab initio calculations could help by providing new insights as shown previously. Ab initio calculations of energy and electronic structure of various intrinsic (including defect pairs) and extrinsic (including potential dopants such as Zn) point defects have been performed in the chalcopyrite semiconductors CuInSe₂, some of them being computed for the first time by advanced ab initio techniques. The method used is based on the density functional theory within the framework of pseudo-potentials and plane waves basis set. The results are discussed in view of the existing data, models and calculations.