Electronic and transport properties of kinked graphene

Abstract

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT) we investigate the reduction of the reaction barrier for adsorption of atomic hydrogen at linear bends in graphene. We find a significant lowering (15%) for realistic radii of curvature (20 Å), and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink-lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink-lines form a graphene pseudo-nanoribbon structure with a semi-metallic/semi-conducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for transport across the kink lines. We finally consider pseudo-ribbon based heterostructures, and propose that such structures present a novel approach for band gap engineering in nanostructured graphene.

7 pages, 5 figures, reference added

References in corpus (12)

• Energy Band Gap Engineering of Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Ripple Texturing of Suspended Graphene Atomic Membranes
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Graphene Antidot Lattices - Designed Defects and Spin Qubits
• Understanding adsorption of hydrogen atoms on graphene
• A wide band gap metal-semiconductor-metal nanostructure made entirely from graphene
• Graphene nanoribbons from unzipped carbon nanotubes: atomic structures, Raman spectroscopy and electrical properties
• Adhesion mechanics of graphene membranes
• Deformation and scattering in graphene over substrate steps
• Strain engineered graphene using a nanostructured substrate: I Deformations
• Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms

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• Flexible thermoelectrics in crossed graphene/hBN composites
• Directed Growth of Hydrogen Lines on Graphene: High Throughput Simulations Powered by Evolutionary Algorithm