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dc.contributor.authorPrabhakar, S.
dc.contributor.authorMelnik, R. 
dc.date.accessioned2019-12-20T11:07:12Z
dc.date.available2019-12-20T11:07:12Z
dc.date.issued2019
dc.identifier.issn1386-9477
dc.identifier.urihttp://hdl.handle.net/20.500.11824/1064
dc.description.abstractAn odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic devices. In this paper, we consider armchair graphene nanoribbons passivated with hydrogen at the armchair edges and then apply the strain for tuning the bandgaps. Using density functional theory calculations, our study finds that the precise control of strain can allow tuning the bandgap from semiconductor to mettalic and then again switching back to semiconductor. In addition, we also show that the strained graphene nanoribbon passivated with hydrogen molecules can have large out-of-plane deformations demonstrating the properties of relaxed shape graphene. We express the strain induced by hydrogen in terms of binding energy. Finally, we characterise the effect of strain on the mechanical properties that can be used for making straintronic devices based on graphene nanoribbons.en_US
dc.formatapplication/pdfen_US
dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.subjectElastic propertiesen_US
dc.subjectGraphene nanoribbonsen_US
dc.subjectAb-initio calculationsen_US
dc.subjectBand gapen_US
dc.subjectRipples and wrinkles in grapheneen_US
dc.subjectStrain-induced effectsen_US
dc.titleAb-initio calculations of strain induced relaxed shape armchair graphene nanoribbonen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S1386947719307477en_US
dc.relation.projectIDES/1PE/SEV-2017-0718en_US
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersionen_US
dc.journal.titlePHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURESen_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España