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dc.coverage.spatialBogotá, Colombiaspa
dc.creatorSingh, Sobhit
dc.creatorEspejo, Camilo
dc.creatorRomero, Aldo H.
dc.date.accessioned2020-04-20T15:17:43Z
dc.date.available2020-04-20T15:17:43Z
dc.date.created2018
dc.identifier.otherhttps://doi.org/10.1103/PhysRevB.98.155309spa
dc.identifier.urihttp://hdl.handle.net/20.500.12010/8859
dc.description.abstractGraphene/MoS2 van der Waals (vdW) heterostructures have promising technological applications due to their unique properties and functionalities. Many experimental and theoretical research groups across the globe have made outstanding contributions to benchmark the properties of graphene/MoS2 heterostructures. Even though some research groups have modeled the graphene/MoS2 heterostructures using first-principles calculations, there exist several discrepancies in the results from different theoretical research groups and the experimental findings. In the present work, we revisit this problem by means of first-principles calculations and address the existing discrepancies about the interlayer spacing between graphene and MoS2 monolayers in graphene/MoS2 heterostructures and about the location of Dirac points near the Fermi level. We further investigate the electronic, mechanical, and vibrational properties of the optimized graphene/MoS2 heterostructures created using 5 × 5/4 ×4 and 4× 4/3 × 3 supercell geometries having different magnitudes of lattice mismatch. The effect of the varying interlayer spacing on the electronic properties of heterostructures is discussed. Our phonon calculations reveal that the interlayer shear and breathing phonon modes, which are very sensitive to the weak vdW interactions, play a vital role in describing the thermal properties of the studied systems. The thermodynamic and elastic properties of heterostructures are further discussed. A systematic comparison between our results and the results reported from other research groups is presented.spa
dc.format.extent10 páginasspa
dc.format.mimetypeimage/jepgspa
dc.publisherUniversidad de Bogotá Jorge Tadeo Lozanospa
dc.subjectStructuralspa
dc.subjectElectronicspa
dc.subjectVibrationalspa
dc.subjectElastic properties of graphenespa
dc.subjectMoS2spa
dc.titleStructural, electronic, vibrational, and elastic properties of graphene/MoS2 bilayer heterostructuresspa
dc.type.localArtículospa
dc.subject.lembGrafeno -- Investigacionesspa
dc.subject.lembHidrocarburos aromáticos policíclicos -- Investigacionesspa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.type.hasversioninfo:eu-repo/semantics/acceptedVersionspa
dc.rights.localAbierto (Texto Completo)spa
dc.subject.keywordGraphenespa
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.98.155309spa
dc.identifier.instnameinstname:Universidad de Bogotá Jorge Tadeo Lozanospa
dc.identifier.reponamereponame:Repositorio Institucional de la Universidad de Bogotá Jorge Tadeo Lozanospa


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