Electronic properties and quantum transport in Graphene-based nanostructures

Dubois, Simon; Zanolli, Zeila; Declerck, Xavier; Charlier, Jean‐Christophe

doi:10.1140/epjb/e2009-00327-8

Cited by 205 publications

(155 citation statements)

References 92 publications

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“…In graphene nanoribbons (GNRs) 1 (small stripes of graphene 2 ), the edges play an important role because of the relatively large fraction of atoms situated at, or near, the edge. The band structure of GNRs differs substantially from that of bulk graphene and, depending on width 3,4 and edge type (zigzag or armchair), it can be either metallic or semiconducting, 1,5,6 the latter with great potential for applications in electronics. 7,8 The zigzag termination is the most-studied edge in theoretical studies of transport in GNRs because it allows a simple definition of boundary conditions, decoupling the two sublattices of the hexagonal crystal.…”

Section: Introductionmentioning

confidence: 99%

Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene

et al. 2011

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Recent ab initio calculations without spin [P. Koskinen et al., Phys. Rev. Lett. 101, 115502 (2008)] predict that the zigzag edges of graphene should be reconstructed, albeit with an energy barrier to be overcome. After verifying that spin-polarized calculations give qualitatively the same result, we study the mechanism and the free energy of the reconstruction of the zigzag edges from a periodic hexagon structure (zz) to an alternate pentagon-heptagon structure [zz(57)] using the empirical long-range carbon bond order potential II (LCBOPII) potential. The zz(57) edges are stabilized by an almost triple bond similar to that of the armchair edges, and we propose a way to account for this quantum mechanical effect in the LCBOPII potential. Aside from that, the reconstructed edge is flat as a result of tensile edge stress. The reconstruction occurs spontaneously in molecular dynamics simulations at high temperature, leading to the identification of a reaction coordinate for the reconstruction that allows us to calculate the free-energy barrier by using Monte Carlo simulations and umbrella sampling. At room temperature, we find a free-energy barrier of 0.83 eV for the first transformations of two hexagons to a pentagon-heptagon pair that is higher than the one for a fully reconstructed edge and increasing with temperature.

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Section: Introductionmentioning

confidence: 99%

Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene

et al. 2011

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“…An important vision for these materials is to enable complex and diverse circuit designs directly patterned from an initial monolayer [3][4][5] , thereby circumventing key challenges in the placement, orientation and electronic control of constituent nanocomponents, such as carbon nanotubes. In the case of graphene, nanopatterning can enable a diversity of electronic functions including quantum confined electronic band gaps in graphene nanoribbons 6,7 , quantum interference effects and Aharonov-Bohm oscillations in graphene nanorings 8,9 and single-electron transport in graphene quantum dots 10,11 .…”

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confidence: 99%

Metallized DNA nanolithography for encoding and transferring spatial information for graphene patterning

et al. 2013

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The vision for graphene and other two-dimensional electronics is the direct production of nanoelectronic circuits and barrier materials from a single precursor sheet. DNA origami and single-stranded tiles are powerful methods to encode complex shapes within a DNA sequence, but their translation to patterning other nanomaterials has been limited. Here we develop a metallized DNA nanolithography that allows transfer of spatial information to pattern two-dimensional nanomaterials capable of plasma etching. Width, orientation and curvature can be programmed by specific sequence design and transferred, as we demonstrate for graphene. Spatial resolution is limited by distortion of the DNA template upon Au metallization and subsequent etching. The metallized DNA mask allows for plasmonic enhanced Raman spectroscopy of the underlying graphene, providing information on defects, doping and lattice symmetry. This DNA nanolithography enables wafer-scale patterning of two-dimensional electronic materials to create diverse circuit elements, including nanorings, three-and four-membered nanojunctions, and extended nanoribbons.

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“…The three dispersion states are, (a) SLG, (b) uniformly dispersed graphene, and (c) agglomerated graphene. Each unit cell contains about 3 wt% graphene with P3m space group symmetry of graphene sheet [137]. The calculations were carried out using open source molecular dynamics code LAMMPS developed at Sandia National Laboratory [138].…”

Section: Dispersion Statementioning

confidence: 99%

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

Atif¹,

Inam²

2016

Graphene

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Modeling and simulation allow methodical variation of material properties beyond the capacity of experimental methods. The polymers are one of the most commonly used matrices of choice for composites and have found applications in numerous fields. The stiff and fragile structure of monolithic polymers leads to the innate cracks to cause fracture and therefore the engineering applications of monolithic polymers, requiring robust damage tolerance and high fracture toughness, are not ubiquitous. In addition, when "many-parts" cling together to form polymers, a labyrinth of molecules results, which does not offer to electrons and phonons a smooth and continuous passageway. Therefore, the monolithic polymers are bad conductors of heat and electricity. However, it is well established that when polymers are embedded with suitable entities especially nano-fillers, such as metallic oxides, clays, carbon nanotubes, and other carbonaceous materials, their performance is propitiously improved. Among various additives, graphene has recently been employed as nano-filler to enhance mechanical, thermal, electrical, and functional properties of polymers. In this review, advances in the modeling and simulation of grapheme based polymer nanocomposites will be discussed in terms of graphene structure, topographical features, interfacial interactions, dispersion state, aspect ratio, weight fraction, and trade-off between variables and overall performance.

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Electronic properties and quantum transport in Graphene-based nanostructures

Cited by 205 publications

References 92 publications

Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene

Mechanism and free-energy barrier of the type-57 reconstruction of the zigzag edge of graphene

Metallized DNA nanolithography for encoding and transferring spatial information for graphene patterning

Modeling and Simulation of Graphene Based Polymer Nanocomposites: Advances in the Last Decade

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