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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Detalles Bibliográficos
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
Descripción
Sumario: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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