“Edge Effect Significantly Alters Graphene Nanoribbons’ Hopping Parameters and Electronic Transport Properties”

https://pubmed.ncbi.nlm.nih.gov/38116600

This study calculates site-dependent hopping parameters for graphene nanoribbons (GNRs) using density functional theory and Wannier orbitals, finding that the edge effect significantly alters the hopping parameters of edge carbon atoms and significantly impacts the electronic transport properties of GNRs, including electron-hole asymmetry and band gap changes in zigzag GNRs, and making zigzag GNRs suitable for valleytronic devices.