Halogen n-type doping of chalcopyrite semiconductors

We theoretically identify the chemical thermodynamic boundary conditions that will produce n-type CuInSe2 via halogen doping. Remarkably, we find that due to the low formation energies of the intrinsic defects, VCu and InCu in CuInSe2, the growth conditions that maximize the halogen donor incorporation do not yield n-type conductivity, whereas the conditions that maximize the concentration of the intrinsic donor InCu do yield n-type conductivity. Under the latter conditions, however, the contribution of the halogen donors to the net donor concentration stays significantly below that of InCu.