Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection

Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near...

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Autores principales: Dammak, A., Raouafi, F., Cavanna, A., Rudolf, P., di Caprio, D., Sallet, V., Madouri, A., Jancu, J. M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753900/
https://www.ncbi.nlm.nih.gov/pubmed/36545063
http://dx.doi.org/10.1039/d2ra06112k
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author Dammak, A.
Raouafi, F.
Cavanna, A.
Rudolf, P.
di Caprio, D.
Sallet, V.
Madouri, A.
Jancu, J. M.
author_facet Dammak, A.
Raouafi, F.
Cavanna, A.
Rudolf, P.
di Caprio, D.
Sallet, V.
Madouri, A.
Jancu, J. M.
author_sort Dammak, A.
collection PubMed
description Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near the Fermi level owing to the symmetry breaking of graphene sublattices. 4SBD-chemisorbed on graphene is found to be electronically sensitive to the presence of ammonia NH(3) with increasing gas concentration.
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spelling pubmed-97539002022-12-20 Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection Dammak, A. Raouafi, F. Cavanna, A. Rudolf, P. di Caprio, D. Sallet, V. Madouri, A. Jancu, J. M. RSC Adv Chemistry Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near the Fermi level owing to the symmetry breaking of graphene sublattices. 4SBD-chemisorbed on graphene is found to be electronically sensitive to the presence of ammonia NH(3) with increasing gas concentration. The Royal Society of Chemistry 2022-12-15 /pmc/articles/PMC9753900/ /pubmed/36545063 http://dx.doi.org/10.1039/d2ra06112k Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Dammak, A.
Raouafi, F.
Cavanna, A.
Rudolf, P.
di Caprio, D.
Sallet, V.
Madouri, A.
Jancu, J. M.
Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title_full Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title_fullStr Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title_full_unstemmed Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title_short Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
title_sort quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753900/
https://www.ncbi.nlm.nih.gov/pubmed/36545063
http://dx.doi.org/10.1039/d2ra06112k
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