Smooth gap tuning strategy for cove-type graphene nanoribbons

Abstract

Graphene is a carbon-based material with an extensive range of promising properties. Since it does not present a bandgap, graphene is not suitable for optoelectronic applications. One possible way to open a gap is achieved by reducing graphene to its nanoribbon (GNR) form. Recently, a GNR with well defined cove-type periphery proper for large-scale production was synthesized showing an energy bandgap of 1.88 eV. In this work, we propose an edge termination strategy that allows for smoothly tuning the energy bandgap of cove-type GNRs by systematically changing the periodicity with which armchair-like and zigzag-like edges alternate. Using an extended two-dimensional Su–Schrieffer–Heeger tight-binding model we compare the effects of this edge termination process on lattice deformation with those arising from changes in nanoribbon width. Results show that modifications to the edges of cove-type GNRs are able to smoothly reduce energy bandgaps at the expense of losses in conjugation and increased morphological spreading. Energy band gap values starting from ≈3 eV to almost 0 eV were obtained. The flexibility provided by this gap tuning procedure places the cove-type GNR as an interesting candidate material for optoelectronic applications.