Electronic structure and stability of be impurities in cubic boron nitride

Abstract

Stability and electronic properties of Be impurity in zincblende BN are investigated by means of first-principle full potential LAPW and LDA total-energy calculations. We find that Be replacing B in the lattice has very low formation energy and leads to a shallow acceptor level close to the crystal valence band edge. Be replacing the host N atom and Be at the interstitial Td sites have higher formation energies and are not ascribed to any shallow acceptor level activity in the material.