Electronic Properties and Transport in Finite-Size Two-Dimensional Carbons

Authored by: J. C. Sancho-García , A. J. Pérez-Jiménez

Graphene Science Handbook

Print publication date:  April  2016
Online publication date:  April  2016

Print ISBN: 9781466591318
eBook ISBN: 9781466591325
Adobe ISBN:

10.1201/b19642-9

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Abstract

By quantum-chemical calculations, here, we ascertain the intrinsic electronic and conducting properties of molecular material prototypes for graphene-based nanostructures, and how these properties evolve as a function of their size with an increased dimensionality (from quasi-one dimensional in the case of isolated nanoribbons to three-dimensional arrangements when they self-organize in common samples). As it is expected in regular devices architectures, whether they are purely organic thin films allowing for the diffusive transport of the charge carrier upon its injection from an external source, or electrode–molecule(s)–electrode nanojunctions targeted to study charge transport in the coherent regime, the relative positions of the interacting molecules can significantly alter the conclusions found for an isolated molecule. Since the supramolecular ordering of the organic layers is intimately related to the existing noncovalent interactions driving the specific mode of packing, we also investigate how to efficiently incorporate these effects into state-of-the-art calculations without giving up the computational cost-effectiveness that allow the tackling of longer and more complicated systems. Thus, owing to aclearunderstanding of structure–property relationships for isolated and packed molecules in both regimes, we canconfirm two-dimensional nanographene-based materials as promising candidates for organic and molecular electronics.

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