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Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

Abstract : 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 sV and C sSiV) 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 Curn:x-wiley:01928651:media:jcc26206:jcc26206-math-0001, 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 sSiV, the second neighbor vacancy is not shifting the C s peak), at 705 and 716 cm−1 for C sV, at 537 cm−1 for Curn:x-wiley:01928651:media:jcc26206:jcc26206-math-0002 and Curn:x-wiley:01928651:media:jcc26206:jcc26206-math-0003 (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 SiCurn:x-wiley:01928651:media:jcc26206:jcc26206-math-0004, SiCurn:x-wiley:01928651:media:jcc26206:jcc26206-math-0005, and SiCurn:x-wiley:01928651:media:jcc26206:jcc26206-math-0006, 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.
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Francesco Gentile, Alexander Platonenko, Khaled El-Kelany, Michel Rérat, Philippe d'Arco, et al.. Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. Journal of Computational Chemistry, Wiley, 2020, 41 (17), pp.1638-1644. ⟨10.1002/jcc.26206⟩. ⟨hal-02540365⟩

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