Gate-Voltage Control of Oxygen Diffusion on Graphene

We analyze the diffusion of oxygen atoms on graphene and its dependence on the carrier density controlled by a gate voltage. We use density functional theory to determine the equilibrium adsorption sites, the transition state, and the attempt frequency for different carrier densities. The ease of diffusion is strongly dependent on carrier density. For neutral graphene, we calculate a barrier of 0.73 eV; however, upon electron doping the barrier decreases almost linearly to reach values as low as 0.15 eV for densities of -7.6 x 10(13) cm(-2). This implies an increase of more than 9 orders of magnitude in the diffusion coefficient at room temperature. This dramatic change is due to a combined effect of bonding reduction in the equilibrium state and bonding increase at the transition state and can be used to control the patterning of oxidized regions by an adequate variation of the gate voltage.