Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: lattice thermal conductivity as an application

buir.contributor.authorMobaraki, Arash
buir.contributor.authorGülseren, Oğuz
dc.citation.epage035402-1en_US
dc.citation.issueNumber3en_US
dc.citation.spage035402-6en_US
dc.citation.volumeNumber100en_US
dc.contributor.authorMobaraki, Arashen_US
dc.contributor.authorSevik, C.en_US
dc.contributor.authorYapıcıoğlu, H.en_US
dc.contributor.authorÇakır, D.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.date.accessioned2020-02-07T06:36:15Z
dc.date.available2020-02-07T06:36:15Z
dc.date.issued2019
dc.departmentDepartment of Physicsen_US
dc.description.abstractPredicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalcogenides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory–based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber–type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectral-energy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature.en_US
dc.identifier.doi10.1103/PhysRevB.100.035402en_US
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/53151
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttps://dx.doi.org/10.1103/PhysRevB.100.035402en_US
dc.source.titlePhysical Review Ben_US
dc.subjectLattice thermal conductivityen_US
dc.subjectPhononsen_US
dc.subjectThermal conductivityen_US
dc.subjectThermal propertiesen_US
dc.subjectTransition metal dichalcogenide
dc.titleTemperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: lattice thermal conductivity as an applicationen_US
dc.typeArticleen_US
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