Study of electrical transport properties for central-distorted graphene nanoribbon using density functional theory

Abstract

The electrical transport properties of zigzag-graphene nanoribbons (zGNR) and central-distorted graphene nanoribbons (cdGNR) are determined by density functional theory (DFT) with the attachment of 12 carbon atoms in each case. The cdGNR was modelled with the Stone-Wales defect in the middle of the matrix which shows the enhanced current–voltage (I-V) curve as compared to zGNR. The cdGNR exhibits the Ohmic linear characteristic enhanced I-V plot by the presence of disorder. The current was calculated by the Landauer–Büttiker formula using Green’s function. The exchange–correlation potential is characterized by the local density approximation (LDA). The conductance is exponentially damped in both GNRs; however, it has higher values in cdGNR as compared to zGNR. The transmission spectrum shows the decreasing peak shift pattern from 0 to 1 V in the vicinity of 0 eV Fermi energy, Ef. The exponentially increasing and decreasing peaks are observed at the negative and positive sides of the Ef.