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, quantum-mechanical 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, the highly accurate {\em ab initio} calculations unveil limitations of the analytical method based on a Tersoff-like bond order potential.
+Moreover, accurate {\em 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 clarifying contradictory views present in the literature is outlined.
+A possible precipitation mechanism, which conforms well to experimental findings and clarifies contradictory views present in the literature is outlined.
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