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Harmonic model of graphene based on a tight binding interatomic potential

Mendez, J. P. and Ariza, M. P. (2016) Harmonic model of graphene based on a tight binding interatomic potential. Journal of the Mechanics and Physics of Solids, 93 . pp. 198-223. ISSN 0022-5096. doi:10.1016/j.jmps.2016.04.015. https://resolver.caltech.edu/CaltechAUTHORS:20160510-140039579

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Abstract

Like in many other materials, the presence of topological defects in graphene has been demonstrated to modify its behavior, thus enhancing features aimed at several technological applications, more specifically, its electronic and transport properties. In particular, pristine defect-free graphene has been shown to be of limited use for semiconductor-based electronics, whereas the presence of individual or cluster defect rings along grain boundaries hinders electron transport and introduce a transport gap, unveiling the possibility of novel electronic device applications based on the structural engineering of graphene-based materials. In this work, we present an atomic bondwise force-constant model from the tight binding potential by Xu et al. (1992), that accounts for the electron-mechanical coupling effects in graphene. First we verify that this computational scheme is capable of accurately predicting the defect energies and core structures of dislocation dipoles based on the theory of discrete dislocations of Ariza and Ortiz (2005). In order to demonstrate our ability to characterize the effect of patterned distributions of structural defects on the electronic structure of graphene, we present the electronic band structures and density of states curves of several defective graphene sheets.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.jmps.2016.04.015DOIArticle
ORCID:
AuthorORCID
Mendez, J. P.0000-0002-9493-0879
Ariza, M. P.0000-0003-0266-0216
Additional Information:© 2016 Elsevier Ltd. Received 3 August 2015, Revised 6 April 2016, Accepted 12 April 2016, Available online 14 April 2016. We gratefully acknowledge the support of the Ministerio de Educación, Cultura y Deporte of Spain (FPU2009) and the Consejería de Economía, Innovación, Ciencia y Empleo of Junta de Andalucía (P12-TEP-850).
Funders:
Funding AgencyGrant Number
Ministerio de Educación, Cultura y Deporte (MECD)FPU2009
Consejería de Economía, Innovación, Ciencia y Empleo of Junta de AndalucíaP12-TEP-850
Subject Keywords:Graphene; Harmonic model; Tight binding interatomic potential; Force-constant models; Dislocation dipoles; Structural defects
DOI:10.1016/j.jmps.2016.04.015
Record Number:CaltechAUTHORS:20160510-140039579
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20160510-140039579
Official Citation:J.P. Mendez, M.P. Ariza, Harmonic model of graphene based on a tight binding interatomic potential, Journal of the Mechanics and Physics of Solids, Volume 93, August 2016, Pages 198-223, ISSN 0022-5096, http://dx.doi.org/10.1016/j.jmps.2016.04.015. (http://www.sciencedirect.com/science/article/pii/S0022509616302423)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:66927
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:11 May 2016 00:22
Last Modified:11 Nov 2021 00:24

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