First principles design of divacancy defected graphene nanoribbon based rectifying and negative differential resistance device

We have studied using density functional theory and non-equilibrium Green’s function based approach, the electronic structures of 555-777 divacancy (DV) defected armchair edged graphene nanoribbons (AGNR) as well as the transport properties of AGNR based two-terminal devices constructed with one defected electrode and one N doped electrode. Introduction of 555-777 DV defect into AGNR results in shifting of the π and π∗ bands towards the higher energy value indicating a downward shift of the Fermi level. Formation of a potential barrier, analogous to that of conventional p-n junction, has been observed across the junction of defected and N-doped AGNR. The two terminal devices show diode like property with high rectifying efficiency for a wide range of bias voltages. The devices also show robust negative differential resistance with very high peak-to-valley ratio. Shift of the electrode energy states and modification of the transmission function with applied bias have been analyzed, in order to gain an insight into the nonlinear and asymmetric behavior of the current-voltage characteristics. Variation of the transport properties on the width of the ribbons has also been discussed.