Graphene flakes with defective edge terminations: Universal and topological aspects, and one-dimensional quantum behavior

Abstract

Systematic tight-binding investigations of the electronic spectra (as a function of the magnetic field) are presented for trigonal graphene nanoflakes with reconstructed zigzag edges, where a succession of pentagons and heptagons, that is 5-7 defects, replaces the hexagons at the zigzag edge. For nanoflakes with such reczag defective edges, emphasis is placed on topological aspects and connections underlying the patterns dominating these spectra. The electronic spectra of trigonal graphene nanoflakes with reczag edge terminations exhibit certain unique features, in addition to those that are well known to appear for graphene dots with zigzag edge termination. These unique features include breaking of the particle-hole symmetry, and they are associated with nonlinear dispersion of the energy as a function of momentum, which may be interpreted as nonrelativistic behavior. The general topological features shared with the zigzag flakes include the appearance of energy gaps at zero and low magnetic fields due to finite size, the formation of relativistic Landau levels at high magnetic fields, and the presence between the Landau levels of edge states (the socalled Halperin states) associated with the integer quantum Hall effect. Topological regimes, unique to the reczag nanoflakes, appear within a stripe of negative energies ε b < ε < 0, and along a separate feature forming a constant-energy line outside this stripe. The ε b lower bound specifying the energy stripe is independent of size.Prominent among the patterns within the ε b < ε < 0 energy stripe is the formation of threemember braid bands, similar to those present in the spectra of narrow graphene nanorings; they are associated with Aharonov-Bohm-type oscillations, i.e., the reczag edges along the three sides of the triangle behave like a nanoring (with the corners acting as scatterers) enclosing the magnetic flux through the entire area of the graphene flake. Another prominent feature within the ε b < ε < 0 energy stripe is a subregion of Halperin-type edge states of enhanced density immediately below the zero-Landau level. Furthermore, there are features resulting from localization of the Dirac quasiparticles at the corners of the polygonal flake.A main finding concerns the limited applicability of the continuous Dirac-Weyl equation, since the latter does not reproduce the special reczag features. Due to this discrepancy between the tightbinding and continuum descriptions, one is led to the conclusion that the linearized Dirac-Weyl equation fails to capture essential nonlinear physics resulting from the introduction of a multiple topological defect in the honeycomb graphene lattice.

A Generalized Nomenclature Scheme for Graphene Pores, Flakes, and Edges, and an Algorithm for Their Generation and Numbering

“…Although graphene is a semi-metal, graphene flakes (also called nanographenes) and graphene nanoribbons, which are the zero- and one-dimensional counterparts of graphene, are semiconductors, due to quantum confinement. This makes them particularly useful for optoelectronic applications [ 1 ] and explains why they have attracted a lot of interest recently [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. In the last decade, several such structures have been synthesized and both top-down and bottom-up methods have been developed for their fabrication [ 2 , 4 , 5 , 6 , 7 , 8 , 21 ].…”

Graphene quantum dots with Stone-Wales defect as a topologically tunable platform for visible-light harvesting

“…Theoretical studies indicate that energy stability of different edge configurations is a highly debated issue, with critical dependence on the dimension of graphene nanostructures and concentration of hydrogen atoms [8][9][10] . Inspite of availability of substantial amount of literature to demonstrate the existence of SW defects and its consequence on the electronic, magnetic and mechanical properties of graphene nanostructures [11][12][13][14] , no studies have been initiated till date to the best of our knowledge, to explore the influence of these defects on the optical properties of these systems.…”