First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon

Results of atomistic simulations aimed at understanding precipitation of the highly attractive wide band gap semiconductor material silicon carbide in silicon are presented. The study involves a systematic investigation of intrinsic and carbon-related defects as well as defect combinations and defect migration by both, quantummechanical first-principles as well as empirical potential methods. Comparing formation and activation energies, ground-state structures of defects and defect combinations as well as energetically favorable agglomeration of defects are predicted. Moreover, accurate ab initio calculations unveil limitations of the analytical method based on a Tersoff-like bond order potential. A work-around is proposed in order to subsequently apply the highly efficient technique on large structures not accessible by first-principles methods. The outcome of both types of simulation provides a basic microscopic understanding of defect formation and structural evolution particularly at non-equilibrium conditions strongly deviated from the ground state as commonly found in SiC growth processes. A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined.