Theoretical Study of Electronic Band Structure of Dumbbell-Shape Graphene Nanoribbons for Highly-Sensitive Strain Sensors

Abstract

The authors have proposed the formation of dumbbell-shape graphene nanoribbon (GNR) for developing various semi-conductive materials with metallic electrode at both ends. The novel dumbbell-shape structure, which has a center narrow part and wide parts to sandwich the narrow part, can be considered as a composite structure consisting of two single GNRs with different ribbon width. In this study, the electronic band structure of this dumbbell-shape GNR was analyzed by using the first principle calculation method. All the first-principles calculations were performed using DFT. Throughout these calculations, the electronic band structures, densities of states, and orbital distributions of the new dumbbell-shape structure GNR were examined to describe the electronic properties of dumbbell-shape GNRs and predict the performance of strain sensors. The band gap of dumbbell-shape GNRs is different to that of single GNRs. The magnitude of the band gap of the dumbbell-shape GNR depends on the combination of the single GNRs and the difference in the width of narrow part and wide parts. The main change to the band gap is attributed to a change in the orbital distributions of the lowest unoccupied molecular orbitals (LUMO) and the highest occupied molecular orbitals (HOMO). In addition, when a dumbbell-shape GNR undergoes a uniaxial tensile strain, its band gap showed high strain sensitivity as was expected. Therefore, the GNR material with a dumbbell-shape structure has great potential for use in highly sensitive strain sensors.