Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra,Journal of Computational Chemistry

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Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-04-10 , DOI: 10.1002/jcc.26206
Francesco S Gentile ₁ , Alexander Platonenko ₂ , Khaled E El-Kelany ₃ , Michel Rérat ₄ , Philippe D'Arco ₅ , Roberto Dovesi ₁

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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 C si , 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 C s2 and C s3 (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 s2 , SiC s3 , and SiC s4 , 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.

更新日期：2020-04-10

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