Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas
A Dammak1, F Raouafi1, A Cavanna2
1University of Carthage, IPEST, LPC2M Route de Sidi Bou Saïd 2075 La Marsa Tunisia.
RSC Advances
|December 22, 2022
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.
