The effect of NO2 adsorption on the electronic and transport properties of B-doped graphene

We have investigated the adsorption of NO2 molecule on pristine (P-) and Boron (b-) doped graphene byusing density functional theory combined with non-equilibrium Green’s function method. Compared with the P-graphene, the B-doped graphene system has high adsorption energy value and short connecting distance, which are caused by the chemisorption of NO2 molecule. We find that the effect of chemisorption in the density of states (DOS) structure is more visible than the effect of physisorption upon DOS due to the orbital hybridization between the NO2 molecule and the B-doped graphene. The transport behavior of a gas sensor using B-doped graphene shows a sensitivity six orders of magnitude higher than that of P- graphene at an applied voltage of 0.5 V. Therefore. B-doped graphene is expected to be a novel chemical sensor for NO2 gas. We hope our calculations are useful for the application of graphene in chemical sensor.

کلیدواژه ها:

graphene ، Density of states ، Transport properties ، Density functional theory (DFT) ، Non-equilibrium Green’s function