Self-compensation through a large lattice relaxation in p-type ZnSe

Abstract

The energetics of self-compensation through atomic relaxation around acceptor impurities in ZnSe were examined via first principles total energy calculations. We find large charge state and impurity-dependent lattice relaxations for As and P acceptors which can account for the experimentally observed difficulties in obtaining low-resistivity p-type ZnSe from these dopants. A much smaller relaxation is found for Li.