Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Highlights: • The sensitivity of TM-doped graphene toward NO in air has been investigated. • The Sc-, Ti-, Cr- and Mn-doped graphene has high sensitivity to NO. • The Sc-, Ti- and Mn-doped graphene is more effective than other TM-doped graphene in detecting NO in air. - Abstract: By performing the first-principles calculations, we investigated the sensitivity and selectivity of transitional metal (TM, TMSc, Ti, V, Cr and Mn) atoms doped graphene toward NO molecule. We firstly calculated the atomic structures, electronic structures and magnetic properties of TM-doped graphene, then studied the adsorptions of NO, N₂ and O₂ molecules on the TM-doped graphene. By comparing the change of electrical conductivity and magnetic moments after the adsorption of these molecules, we found that the Sc-, Ti- and Mn-doped graphene are the potential candidates in the applications of gas sensor for detection NO molecule.