Metastability of the boron-vacancy complex in silicon: insights from hybrid functional calculations

Abstract

Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the density functional theory formalism. We identify the experimentally observed metastable configurations of the defect complex when the substitutional boron is in the nearest neighbor position with respect to silicon vacancy and when the two defects are in the next (second) nearest neighbor position with respect to each other. The next (second) nearest neighbor position consists of two configurations that almost degenerate with C1 and C1h symmetry