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Charge carrier transport across grain boundaries in graphene

Mendez, J. P. and Arca, F. and Ramos, J. and Ortiz, M. and Ariza, M. P. (2018) Charge carrier transport across grain boundaries in graphene. Acta Materialia, 154 . pp. 199-206. ISSN 1359-6454. doi:10.1016/j.actamat.2018.05.019.

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We evaluate the charge carrier transmission across asymmetric grain boundaries (GB) in a graphene lattice within the Landauer-Büttiker formalism. We employ a tight-binding model for C-based materials that accounts for lattice strain introduced by topological defects, such as grain boundaries. In particular, we investigate electronic transmission across grain boundaries found to be stable up to high temperatures. Our calculations suggest that the introduction of GBs generally preserves the zero-transport gap property of pristine graphene. However, only some specific asymmetric GBs open a moderate transport gap, which can be as high as ≈ 1.15 eV. We find that the GBs that introduce a transport gap are characterized by the existence of a mismatch along the GB. Indeed, the magnitude of this mismatch appears to be the main structural variable that determines the transport gap size, with greater mismatch resulting in larger transport gaps. Finally, we find that the presence of GBs reduces considerably electron transmission, and less so hole transmission.

Item Type:Article
Related URLs:
URLURL TypeDescription
Mendez, J. P.0000-0002-9493-0879
Ortiz, M.0000-0001-5877-4824
Ariza, M. P.0000-0003-0266-0216
Additional Information:© 2018 Acta Materialia Inc. Published by Elsevier. Received 1 February 2018, Revised 8 May 2018, Accepted 10 May 2018, Available online 18 May 2018. We gratefully acknowledge the support of the Ministerio de Educación, Cultura y Deporte of Spain (AP2009-3634) and the Consejería de Economía, Innovación, Ciencia y Empleo of Junta de Andalucía (P12-TEP-850).
Funding AgencyGrant Number
Ministerio de Educación, Cultura y Deporte (MECD)AP2009-3634
Consejería de Economía, Innovación, Ciencia y Empleo of Junta de AndalucíaP12-TEP-850
Subject Keywords:Graphene; Charge carrier transport; Grain boundaries; Dislocations; Landauer-Büttiker formalism
Record Number:CaltechAUTHORS:20180518-133908702
Persistent URL:
Official Citation:J.P. Mendez, F. Arca, J. Ramos, M. Ortiz, M.P. Ariza, Charge carrier transport across grain boundaries in graphene, Acta Materialia, Volume 154, 2018, Pages 199-206, ISSN 1359-6454, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86457
Deposited By: George Porter
Deposited On:18 May 2018 21:17
Last Modified:15 Nov 2021 20:38

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