Local Modification of Defective Edge Hamiltonian for Graphene Nanoribbon Devices

Abstract

The impact of edge defect on C-C bond is revealed to be localized in short range by ab initio calculation. Thus we propose a local modification method to construct the tight-bind (TB) Hamiltonian. Except for the edge parameter correction, this method considers the local C-C bond distortion and the diversity of different armchair GNRs. It is demonstrated that this method significantly reduces TB fitting errors with two typical GNR edge defects. In addition, using the modified Hamiltonian, device simulation results are shown.