Exploring the electronic and thermoelectric properties of zigzag and armchair edge Irida-Graphene nanoribbons

Electronic and thermoelectric properties of Irida-Graphene nanoribbons (IGNRs) are significantly influenced by their edge configurations. This article presents a comprehensive computational study of the band structure, density of states (DOS), transmission function, and current–voltage (I-V) characteristics of zigzag and armchair edge IGNRs. Zigzag edge IGNRs (ZIGNRs) exhibit localized edge states, which introduce a Dirac point at the Fermi level, contributing to metallic behavior and enhancing the Seebeck coefficient. In contrast, armchair edge IGNRs (AIGNRs) show semiconducting behavior with a bandgap of approximately 2.4 eV. The thermoelectric performance of ZIGNRs is superior, with a higher Seebeck coefficient and electronic figure of merit (ZT_e) compared to AIGNRs. The maximum Seebeck coefficient for ZIGNRs is about 7 μV/K, while for AIGNRs, it is about 1.5 μV/K. The ZT_e for ZIGNRs is approximately 0.007, and for AIGNRs, it is about 0.005. These findings provide valuable insights into the design and optimization of IGNRs for advanced thermoelectric and electronic applications.