The Effect of Dangling Bonds on Electronic Structure for Graphene Nanoribbons

The effect of dangling bonds on electronic structure and thermoelectric properties for graphene nanoribbons (GNRs) have been studied by using the empirical linear combination of atomic orbitals (LCAO) scheme. When the dangling bond energy is larger than 7 eV, the edge states are efficiently eliminated, which is consistent well with the results obtained from ab initio calculation. For pristine semiconductor GNRs, the states of dangling bonds and the corresponding conductance peaks are observed around the Fermi energy owing to unpaired electrons. These results play an important role in designing the electronic device.