---
_id: '4136'
abstract:
- lang: eng
text: "Results of atomistic simulations aimed at understanding precipitation of
the highly attractive wide band gap\r\nsemiconductor material silicon carbide
in silicon are presented. The study involves a systematic investigation of\r\nintrinsic
and carbon-related defects as well as defect combinations and defect migration
by both, quantummechanical\r\nfirst-principles as well as empirical potential
methods. Comparing formation and activation energies,\r\nground-state structures
of defects and defect combinations as well as energetically favorable agglomeration
of\r\ndefects are predicted. Moreover, accurate ab initio calculations unveil
limitations of the analytical method based\r\non 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."
article_type: original
author:
- first_name: F.
full_name: Zirkelbach, F.
last_name: Zirkelbach
- first_name: B.
full_name: Stritzker, B.
last_name: Stritzker
- first_name: K.
full_name: Nordlund, K.
last_name: Nordlund
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
- first_name: E.
full_name: Rauls, E.
last_name: Rauls
- first_name: Jörg K. N.
full_name: Lindner, Jörg K. N.
id: '20797'
last_name: Lindner
citation:
ama: Zirkelbach F, Stritzker B, Nordlund K, Schmidt WG, Rauls E, Lindner JKN. 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
apa: Zirkelbach, F., Stritzker, B., Nordlund, K., Schmidt, W. G., Rauls, E., &
Lindner, J. K. N. (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
bibtex: '@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, Wolf Gero and Rauls, E. and
Lindner, Jörg K. N.}, year={2012}, pages={1968–1973} }'
chicago: 'Zirkelbach, F., B. Stritzker, K. Nordlund, Wolf Gero Schmidt, E. Rauls,
and Jörg K. N. 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.'
ieee: 'F. Zirkelbach, B. Stritzker, K. Nordlund, W. G. Schmidt, E. Rauls, and J.
K. N. 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, doi: 10.1002/pssc.201200198.'
mla: 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.
short: F. Zirkelbach, B. Stritzker, K. Nordlund, W.G. Schmidt, E. Rauls, J.K.N.
Lindner, Physica Status Solidi (c) 9 (2012) 1968–1973.
date_created: 2018-08-27T12:19:26Z
date_updated: 2023-02-10T22:39:10Z
ddc:
- '530'
department:
- _id: '15'
- _id: '286'
- _id: '170'
- _id: '295'
doi: 10.1002/pssc.201200198
file:
- access_level: closed
content_type: application/pdf
creator: hclaudia
date_created: 2018-08-27T12:19:56Z
date_updated: 2018-08-27T12:19:56Z
file_id: '4137'
file_name: First-principles and empirical potential simulation study of intrinsic
and carbon-related defects in silicon.pdf
file_size: 283206
relation: main_file
success: 1
file_date_updated: 2018-08-27T12:19:56Z
has_accepted_license: '1'
intvolume: ' 9'
issue: 10-11
language:
- iso: eng
page: 1968-1973
publication: physica status solidi (c)
publication_identifier:
issn:
- 1862-6351
publication_status: published
publisher: Wiley
status: public
title: First-principles and empirical potential simulation study of intrinsic and
carbon-related defects in silicon
type: journal_article
user_id: '14931'
volume: 9
year: '2012'
...