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

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arxiv 2310.12872 v1 pith:E7OMTI5H submitted 2023-10-19 cond-mat.mtrl-sci

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 This is my paper
classification cond-mat.mtrl-sci
keywords grapheneammoniadetectionfunctionalizedapplicationbandgapbreakingcalculations
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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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