Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties

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buir.contributor.authorMobaraki, Arash
buir.contributor.authorGülseren, Oğuz
dc.citation.epage98en_US
dc.citation.spage92en_US
dc.citation.volumeNumber144en_US
dc.contributor.authorMobaraki, Arashen_US
dc.contributor.authorKandemir, A.en_US
dc.contributor.authorYapıcıoğlu, H.en_US
dc.contributor.authorGülseren, Oğuzen_US
dc.contributor.authorSevik, C.en_US
dc.date.accessioned2019-02-21T16:01:28Z
dc.date.available2019-02-21T16:01:28Z
dc.date.issued2018en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractIn recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles.
dc.description.provenanceMade available in DSpace on 2019-02-21T16:01:28Z (GMT). No. of bitstreams: 1 Bilkent-research-paper.pdf: 222869 bytes, checksum: 842af2b9bd649e7f548593affdbafbb3 (MD5) Previous issue date: 2018en
dc.description.sponsorshipThis work was supported by Scientific and Technological Research Council of Turkey ( TUBITAK-115F024 ) and Anadolu University ( BAP-1407F335 , -1705F335 ). Also, a part of this work was supported by the BAGEP Award of the Science Academy. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), İstanbul Technical University, National Center for High Performance Computing (UHeM). Appendix A
dc.embargo.release2020-03-01en_US
dc.identifier.doi10.1016/j.commatsci.2017.12.005
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11693/49849
dc.language.isoEnglish
dc.publisherElsevier
dc.relation.isversionofhttps://doi.org/10.1016/j.commatsci.2017.12.005
dc.relation.projectAnadolu Üniversitesi, Anadolu: BAP-1407F335 - Anadolu Üniversitesi, Anadolu: -1705F335 - Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, TÜBITAK: TUBITAK-115F024 - Bilim Akademisi
dc.source.titleComputational Materials Scienceen_US
dc.subjectInteratomic potentialen_US
dc.subjectSpectral energy densityen_US
dc.subjectThermal conductivityen_US
dc.subjectTransition metal dichalcogenidesen_US
dc.titleValidation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport propertiesen_US
dc.typeArticleen_US

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