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Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes
[Image: see text] Single-walled carbon nanotubes (SWCNTs) with organic sp(2) or sp(3) hybridization defects allow the robust tunability of many optoelectronic properties in these topologically interesting quasi-one-dimensional materials. Recent resonant Raman experiments have illuminated new feature...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923748/ https://www.ncbi.nlm.nih.gov/pubmed/36715511 http://dx.doi.org/10.1021/acs.jpclett.2c03591 |
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author | Weight, Braden M. Zheng, Ming Tretiak, Sergei |
author_facet | Weight, Braden M. Zheng, Ming Tretiak, Sergei |
author_sort | Weight, Braden M. |
collection | PubMed |
description | [Image: see text] Single-walled carbon nanotubes (SWCNTs) with organic sp(2) or sp(3) hybridization defects allow the robust tunability of many optoelectronic properties in these topologically interesting quasi-one-dimensional materials. Recent resonant Raman experiments have illuminated new features in the intermediate-frequency region upon functionalization that change with the degree of functionalization as well as with interactions between defect sites. In this Letter, we report ab initio simulated near-resonant Raman spectroscopy results for pristine and chemically functionalized SWCNT models and find new features concomitant with experimental observations. We are able to assign the character of these features by varying the frequency of the external Raman laser frequency near the defect-induced E(11)* optical transition using a perturbative treatment of the electronic structure of the system. The obtained insights establish relationships between the nanotube atomistic structure and Raman spectra facilitating further exploration of SWCNTs with tunable optical properties tuned by chemical functionalization. |
format | Online Article Text |
id | pubmed-9923748 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-99237482023-02-14 Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes Weight, Braden M. Zheng, Ming Tretiak, Sergei J Phys Chem Lett [Image: see text] Single-walled carbon nanotubes (SWCNTs) with organic sp(2) or sp(3) hybridization defects allow the robust tunability of many optoelectronic properties in these topologically interesting quasi-one-dimensional materials. Recent resonant Raman experiments have illuminated new features in the intermediate-frequency region upon functionalization that change with the degree of functionalization as well as with interactions between defect sites. In this Letter, we report ab initio simulated near-resonant Raman spectroscopy results for pristine and chemically functionalized SWCNT models and find new features concomitant with experimental observations. We are able to assign the character of these features by varying the frequency of the external Raman laser frequency near the defect-induced E(11)* optical transition using a perturbative treatment of the electronic structure of the system. The obtained insights establish relationships between the nanotube atomistic structure and Raman spectra facilitating further exploration of SWCNTs with tunable optical properties tuned by chemical functionalization. American Chemical Society 2023-01-30 /pmc/articles/PMC9923748/ /pubmed/36715511 http://dx.doi.org/10.1021/acs.jpclett.2c03591 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Weight, Braden M. Zheng, Ming Tretiak, Sergei Signatures of Chemical Dopants in Simulated Resonance Raman Spectroscopy of Carbon Nanotubes |
title | Signatures of
Chemical Dopants in Simulated Resonance
Raman Spectroscopy of Carbon Nanotubes |
title_full | Signatures of
Chemical Dopants in Simulated Resonance
Raman Spectroscopy of Carbon Nanotubes |
title_fullStr | Signatures of
Chemical Dopants in Simulated Resonance
Raman Spectroscopy of Carbon Nanotubes |
title_full_unstemmed | Signatures of
Chemical Dopants in Simulated Resonance
Raman Spectroscopy of Carbon Nanotubes |
title_short | Signatures of
Chemical Dopants in Simulated Resonance
Raman Spectroscopy of Carbon Nanotubes |
title_sort | signatures of
chemical dopants in simulated resonance
raman spectroscopy of carbon nanotubes |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923748/ https://www.ncbi.nlm.nih.gov/pubmed/36715511 http://dx.doi.org/10.1021/acs.jpclett.2c03591 |
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