ELECTRONIC STRUCTURE OF GRAPHENE NANORIBBONS SUBJECTED TO TWIST AND NONUNIFORM STRAIN
Abstract
Graphene nanoribbons exhibit band gap modulation when subjected to strain. While band gap creation has been theoretically investigated for uniaxial strains, other deformations such as nanoribbon twist have not been considered. Our main objective in this paper is to explore band gap opening in twisted graphene nanoribbons that have metallic properties under tight-binding approximation. While simple considerations based on the Hückel model allow to conclude that zigzag graphene nanoribbons exhibit no band gap when subjected to twist, the Hückel model overall may be inaccurate for band gap prediction in metallic nanoribbons. We utilize Density Functional Theory Tight-Binding Approximation together with a requirement that energy of twisted nanoribbons is minimized to evaluate band gap of metalic armchair nanoribbons. Besides considering twisting deformations, we also explore the possibility of creating band gap when graphene nanoribbons are subject to inhomogeneous deformation such as sinusoidal deformations.
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