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

doi:10.1039/d2ra06112k

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

RSC Adv. 2022 Dec 15;12(55):36002-36011. doi: 10.1039/d2ra06112k. eCollection 2022 Dec 12.

Authors

A Dammak¹, F Raouafi¹, A Cavanna², P Rudolf³, D di Caprio⁴, V Sallet⁵, A Madouri², J M Jancu⁶

Affiliations

¹ University of Carthage, IPEST, LPC2M Route de Sidi Bou Saïd 2075 La Marsa Tunisia.
² C2N, University of Paris-Saclay 10 Bd. Thomas Gobert 91120 Palaiseau France.
³ Surfaces and Thin Films Group, Zernike Institute for Advanced Materials, University of Groningen The Netherlands.
⁴ IRCP, Chimie ParisTech, University of PSL, CNRS 11 rue P. et M. Curie 75005 Paris France.
⁵ GEMaC, Université Versailles St-Quentin-en-Yvelines France.
⁶ Univ Rennes, INSA Rennes, CNRS, Institut FOTON - UMR 6082 F-35000 Rennes France jean-marc.jancu@insa-rennes.fr.

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.