Transport properties of graphene containing structural defects

By A. Lherbier, S. Dubois, Xavier Declerck, Yann-Michel Niquet, S. Roche, Jean-Christophe Charlier. 2012

139 citations recorded by the source corpus.

We propose an extensive report on the simulation of electronic transport in two-dimensional graphene in presence of structural defects. Amongst the large variety of such defects in sp2 carbon-based materials, we focus on the Stone-Wales defect and on two divacancy-type reconstructed defects. Based on ab initio calculations, a tight-binding model is derived to describe the electronic structure of these defects. Semiclassical transport properties including the elastic mean-free paths, mobilities, and conductivities are computed using an order-N real-space Kubo-Greenwood method. A plateau of minimum conductivity (σmin sc = 4e2/πh) is progressively observed as the density of defects increases. This saturation of the decay of conductivity to σmin sc is associated with defect-dependent resonance energies. Finally, localization phenomena are captured beyond the semiclassical regime. An Anderson transition is predicted with localization lengths of the order of tens of nanometers for defect densities around 1%.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/4c988459025627af62c89651aa89f7f2944e0412

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors (2019, background): “the first one includes the band-gap opening in graphene via defect engineering, mechanical straining, nanomesh creation or chemical functionalization [11, 12, 13, 14, 15, 16, 17].”
Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties (2020, background): “While graphene wonderful physics offer numerous possibilities to open a band gap by stretching [9,10], functionalization or doping [11–13] or formation of defects [14–16], but these methods necessitate rather elaborated post fabrication processes, resulting in substantial increase in the production ”
Exceptional piezoelectricity, high thermal conductivity and stiffness and promising photocatalysis in two-dimensional MoSi2N4 family confirmed by first-principles (2020, background): “During the last decade numerous techniques have been proposed for the band gap opening in graphene, like the formation of point defects [12–16], patterned cuts [17,18],”