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Issue 16, 2018
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Ab initio quantum transport in polycrystalline graphene

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Synthesis techniques such as chemical vapor deposition yield graphene in polycrystalline flakes where single-crystal domains are separated by grain boundaries (GBs) of irregular shape. These structural defects are mostly made up of pentagon–heptagon pairs and represent an important source of scattering, thus strongly affecting electronic mobilities in polycrystalline graphene (PG). In the present article, first-principles simulations are performed to explore charge transport through a GB in PG using the Landauer–Büttiker formalism implemented within the Green's function approach. In ideal GB configurations, electronic transport is found to depend on their topology as already suggested in the literature. However, more realistic GBs constructed out of various carbon rings and with more complex periodicities are also considered, possibly inducing leakage currents. Finally, additional realistic disorder such as vacancies, a larger inter-connectivity region and out-of plane buckling is investigated. For specific energies, charge redistribution effects related to the detailed GB topology are found to substantially alter the transmissions. Altogether, the transport gap is predicted to be inversely proportional to the smallest significant periodic pattern and nearly independent of the interface configuration.

Graphical abstract: Ab initio quantum transport in polycrystalline graphene

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Article information

11 Jan 2018
21 Mar 2018
First published
22 Mar 2018

Nanoscale, 2018,10, 7759-7768
Article type

Ab initio quantum transport in polycrystalline graphene

S. Dechamps, V. Nguyen and J. Charlier, Nanoscale, 2018, 10, 7759
DOI: 10.1039/C8NR00289D

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