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.
}
\maketitle
\end{figure}
Although not intended, a transformation from a structure dominated by C$_{\text{i}}$ into a structure consisting of C$_{\text{s}}$ with increasing temperature can clearly be observed if compared with the radial distribution of C$_{\text{s}}$ in c-Si.
-Thus, the C$_{\text{s}}$ defect and resulting stretched coherent structures of SiC, must be considered to play an important role in the IBS at elevated temperatures.
-This, in fact, satisfies experimental findings of annealing experiments \cite{strane94,nejim95,serre95} and as well as the previous DFT results, which suggest C$_{\text{s}}$ to be involved at higher temperatures and in conditions that deviate the system out of the thermodynamic ground state.
+Thus, the C$_{\text{s}}$ defect and resulting stretched coherent structures of SiC must be considered to play an important role in the IBS at elevated temperatures.
+This, in fact, satisfies experimental findings of annealing experiments \cite{strane94,nejim95,serre95} as well as previous DFT results, which suggest C$_{\text{s}}$ to be involved at higher temperatures and in conditions that deviate the system out of the thermodynamic ground state.
\section{Summary and discussion}
We gratefully acknowledge financial support by the Bayerische Forschungsstiftung (Grant No. DPA-61/05) and the Deutsche Forschungsgemeinschaft (Grant No. DFG SCHM 1361/11).
\end{acknowledgement}
-\bibliography{../../bibdb/bibdb}{}
-\bibliographystyle{pss.bst}
+%\bibliography{../../bibdb/bibdb}{}
+%\bibliographystyle{pss.bst}
-\end{document}
+\providecommand{\WileyBibTextsc}{}
+\let\textsc\WileyBibTextsc
+\providecommand{\othercit}{}
+\providecommand{\jr}[1]{#1}
+\providecommand{\etal}{~et~al.}
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+
+
+\end{document}
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