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arXiv · 2310.12872

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

A. Dammak·F. Raouafi·A. Cavanna·P. Rudolf·D. di Caprio·V. Sallet·A. Madouri·J. M. Jancu
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Abstract

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 NH3 with increasing gas concentration.

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A. Dammak, F. Raouafi, A. Cavanna, P. Rudolf, D. di Caprio, V. Sallet, A. Madouri, J. M. Jancu. 2023-10-19. Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection. https://doi.org/10.1039/d2ra06112k

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