Comprehensive<i>ab initio</i>study of properties of monovacancies and antisites in 4H-SiC

Abstract

We present results of ab initio calculations for the electronic and atomic structures of monovacancies and antisite defects in 4H-SiC in all possible charge states. The calculations make use of a plane-wave pseudopotential method based on density-functional theory and the local spin-density approximation. Formation energies, ionization levels, and local geometries of the relaxed structures are reported for defects at all possible cubic and hexagonal lattice sites. To correct for the electrostatic interaction between charged supercells, we use a Madelung-type correction for the formation energies, leading to good agreement with experimentally observed ionization levels. Our calculations indicate no negative-U behaviour for carbon vacancies. Hence, the singly positive charge state of the carbon vacancy VC+ is stable, as recently found in experiments. The silicon antisite SiC+ is found to be stable at low values of electron chemical potential—again in agreement with experiment.