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

F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J. Lindner, Physica Status Solidi (C) 9 (2012) 1968–1973.

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Abstract
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.
Publishing Year
Journal Title
physica status solidi (c)
Volume
9
Issue
10-11
Page
1968-1973
ISSN
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Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner J. First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. physica status solidi (c). 2012;9(10-11):1968-1973. doi:10.1002/pssc.201200198
Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., & Lindner, J. (2012). First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon. Physica Status Solidi (C), 9(10–11), 1968–1973. https://doi.org/10.1002/pssc.201200198
@article{Zirkelbach_Stritzker_Nordlund_Schmidt_Rauls_Lindner_2012, title={First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon}, volume={9}, DOI={10.1002/pssc.201200198}, number={10–11}, journal={physica status solidi (c)}, publisher={Wiley}, author={Zirkelbach, F. and Stritzker, B. and Nordlund, K. and Schmidt, W. G. and Rauls, E. and Lindner, Jörg}, year={2012}, pages={1968–1973} }
Zirkelbach, F., B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and Jörg Lindner. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (C) 9, no. 10–11 (2012): 1968–73. https://doi.org/10.1002/pssc.201200198.
F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J. Lindner, “First-principles and empirical potential simulation study of intrinsic and carbon-related defects in silicon,” physica status solidi (c), vol. 9, no. 10–11, pp. 1968–1973, 2012.
Zirkelbach, F., et al. “First-Principles and Empirical Potential Simulation Study of Intrinsic and Carbon-Related Defects in Silicon.” Physica Status Solidi (C), vol. 9, no. 10–11, Wiley, 2012, pp. 1968–73, doi:10.1002/pssc.201200198.
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