dc.contributor.author | Gentile, Francesco S. | |
dc.contributor.author | Platonenko, Alexander | |
dc.contributor.author | El‐Kelany, Khaled E. | |
dc.contributor.author | Rérat, Michel | |
dc.contributor.author | D'Arco, Philippe | |
dc.contributor.author | Dovesi, Roberto | |
dc.date.accessioned | 2020-10-02T11:42:48Z | |
dc.date.available | 2020-10-02T11:42:48Z | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1096-987X | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52649 | |
dc.description | EUROfusion Enabling Research Project, Grant/Award Number: ENR‐MFE19.ISSP‐UL‐02; GENCI, Grant/Award Number: 2018‐[A0050810537] (Ph. D'Arco) Access to the HPC resources of CINES/IDRIS/TGCC obtained thanks to the grant 2018-[A0050810537] | en_US |
dc.description.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. | en_US |
dc.description.sponsorship | EUROfusion Enabling Research Project, Grant/Award Number: ENR‐MFE19.ISSP‐UL‐02; GENCI 2018‐[A0050810537]; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Wiley-VCH GmbH | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Journal of Computational Chemistry;41 (17) | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.subject | ab initio calculation | en_US |
dc.subject | IR and Raman spectra | en_US |
dc.subject | silicon | en_US |
dc.subject | substitutional carbon defect | en_US |
dc.title | Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.1002/jcc.26206 | |