Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra
© 2021 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 42(2021), 12 vom: 05. Mai, Seite 806-817 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article C interstitial defects in bulk silicon IR and Raman spectra electronic structure spin states |
| Zusammenfassung: | © 2021 Wiley Periodicals LLC. The Infrared (IR) and Raman spectra of various interstitial carbon defects in silicon are computed at the quantum mechanical level by using an all electron Gaussian type basis set, the hybrid B3LYP functional and the supercell approach, as implemented in the CRYSTAL code (Dovesi et al. J. Chem. Phys. 2020, 152, 204111). The list includes two 〈100〉 split interstitial IXY defects, namely ICC and ICSi , a couple of related defects that we indicate as IX IY , the so called C i C s 0 in its A and B form, as well as SiCi Si and Cs Ci Cs , in which the interstitial carbon atom is twofold coordinated. The second undergoes a large relaxation, and the final configuration is close to ICC Cs . Geometries, relative stabilities, electronic, and vibrational properties are analysed. All these defects show characteristic features in their IR spectrum (above 730 cm- 1 ), whereas the Raman spectrum is dominated, in most of the cases, by the pristine silicon peak at 530 cm-1 , that hides the defect peaks |
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| Beschreibung: | Date Revised 22.03.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26500 |