Electronic energy levels of substitutional defect pairs in Si

Abstract

The major chemical trends are predicted for the deep-trap energies of 400 unrelaxed, nearest-neighbor, substitutional, $s{p}^3$-bonded defect pairs in Si. The theory predicts that (As,As) and (P,P) pairs form deep levels, but that (Sb,Sb) pairs do not. The energy of an isolated vacancy level in the band gap is found to be altered very little by pairing with a second point defect.