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.