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dc.contributor.authorAtaca, C.en_US
dc.contributor.authorTopsakal, M.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:51:32Z
dc.date.available2016-02-08T09:51:32Z
dc.date.issued2011en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/21818
dc.description.abstractThis paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS2 results in the softening of some of Raman active modes. © 2011 American Chemical Society.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp205116xen_US
dc.titleA comparative study of lattice dynamics of three-and two-dimensional MoS2en_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.citation.spage16354en_US
dc.citation.epage16361en_US
dc.citation.volumeNumber115en_US
dc.citation.issueNumber33en_US
dc.identifier.doi10.1021/jp205116xen_US
dc.publisherAmerican Chemical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.identifier.eissn1932-7455


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