He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

Abstract

Abstract DFT calculations have been performed to study the He adsorption on the surface of Mo-doped graphene and Nb-doped graphene nanoflakes in order to evaluate the capability of studied doped graphene sheets as effective gas sensor materials. The ωB97XD (including dispersion)/6-311++G(d,p) (LanL2DZ for Mo and Nb) level of theory were utilized in this investigation. The HOMO-LUMO gap (Eg) of the Mo-doped and Nb-doped graphene structures decreased upon He adsorption on both sheets (−37.77% and −8.33%, respectively). Therefore, the electrical conductivity of both surfaces have increased. However, alteration of the Eg value in Mo-doped graphene is very higher than that of Nb-doped graphene. So, the Mo-doped graphene is more sensitive to He molecule in comparison with Nb-doped graphene and it could be used as a gas sensor material to detect He gas. Variety analyses such as natural bond orbital (NBO), density of states (DOS), electron density distribution (ED), electron localization function (ELF) and non-covalent interaction-reduced density gradient (NCI-RDG) have been carried-out in order to better evaluate the He adsorption nature on the investigated surfaces.