Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra Article Swipe
Francesco Silvio Gentile
,
Alexander Platonenko
,
Khaled E. El‐Kelany
,
Michel Rérat
,
Philippe D’Arco
,
Roberto Dovesi
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1002/jcc.26206
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1002/jcc.26206
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C s case and its combination with a vacancy ( C s V and C s SiV ) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C , with i = 1–3. The simple substitutional case, C s , is the common first member of the three sets. All these defects show important, very characteristic features in their IR spectrum. One or two C related peaks dominate the spectra: at 596 cm −1 for C s (and C s SiV , the second neighbor vacancy is not shifting the C s peak), at 705 and 716 cm −1 for C s V , at 537 cm −1 for C and C (with additional peaks at 522, 655 and 689 for the latter only), at 607 and 624 cm −1 , 601 and 643 cm −1 , and 629 cm −1 for SiC , SiC , and SiC , respectively. Comparison with experiment allows to attribute many observed peaks to one of the C substitutional defects. Observed peaks above 720 cm −1 must be attributed to interstitial C or more complicated defects.
Related Topics
Concepts
Vacancy defect
Raman spectroscopy
Silicon
Atom (system on chip)
Materials science
Spectral line
Crystallography
Infrared
Infrared spectroscopy
Basis set
Molecular physics
Chemistry
Computational chemistry
Density functional theory
Physics
Optics
Optoelectronics
Astronomy
Computer science
Organic chemistry
Embedded system
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/jcc.26206
- OA Status
- green
- Cited By
- 10
- References
- 35
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4232651907
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4232651907Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1002/jcc.26206Digital Object Identifier
- Title
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Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectraWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2020Year of publication
- Publication date
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2020-04-10Full publication date if available
- Authors
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Francesco Silvio Gentile, Alexander Platonenko, Khaled E. El‐Kelany, Michel Rérat, Philippe D’Arco, Roberto DovesiList of authors in order
- Landing page
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https://doi.org/10.1002/jcc.26206Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
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https://hal.science/hal-02540365Direct OA link when available
- Concepts
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Vacancy defect, Raman spectroscopy, Silicon, Atom (system on chip), Materials science, Spectral line, Crystallography, Infrared, Infrared spectroscopy, Basis set, Molecular physics, Chemistry, Computational chemistry, Density functional theory, Physics, Optics, Optoelectronics, Astronomy, Computer science, Organic chemistry, Embedded systemTop concepts (fields/topics) attached by OpenAlex
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10Total citation count in OpenAlex
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2025: 2, 2023: 2, 2022: 2, 2021: 3, 2020: 1Per-year citation counts (last 5 years)
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35Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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