Point defect structures and energetics in Si using an empirical potential

Abstract

Statics calculations on silicon using the Tersoff 2 and Tersoff 3 potential energy functions are presented. We have evaluated the following at 0 K: (1) neutral monovacancy and divacancy formation and migration energies; (2) neutral bond-centered, site sharing, tetrahedral, and hexagonal self-interstitial formation and migration energies; and (3) the variation of these energies with distance from a bulk site of Frenkel defect formation and from [100] and [111] surfaces. The structural variations around these defects are also determined and discussed.