dc.contributor.author | Kandemir, Ali | |
dc.contributor.author | Yapıcıoğlu, Haluk | |
dc.contributor.author | Kınacı, Alper | |
dc.contributor.author | Çağın, Tahir | |
dc.contributor.author | Sevik, Cem | |
dc.date.accessioned | 2019-10-22T16:58:37Z | |
dc.date.available | 2019-10-22T16:58:37Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 0957-4484 | |
dc.identifier.issn | 1361-6528 | |
dc.identifier.uri | https://dx.doi.org/10.1088/0957-4484/27/5/055703 | |
dc.identifier.uri | https://hdl.handle.net/11421/21514 | |
dc.description | WOS: 000368894300017 | en_US |
dc.description | PubMed ID: 26752165 | en_US |
dc.description.abstract | The isolation of single- to few-layer transition metal dichalcogenides opens new directions in the application of two-dimensional materials to nanoelectronics. The characterization of thermal transport in these new low-dimensional materials is needed for their efficient implementation, either for general overheating issues or specific applications in thermoelectric devices. In this study, the lattice thermal conductivities of single-layer MoS2 and MoSe2 are evaluated using classical molecular dynamics methods. The interactions between atoms are defined by Stillinger-Weber-type empirical potentials that are developed to represent the structural, mechanical, and vibrational properties of the given materials. In the parameterization of the potentials, a stochastic optimization algorithm, namely particle swarm optimization, is utilized. The final parameter sets produce quite consistent results with density functional theory in terms of lattice parameters, bond distances, elastic constants, and vibrational properties of both single-layer MoS2 and MoSe2. The predicted thermal properties of both materials are in very good agreement with earlier first-principles calculations. The discrepancies between the calculations and experimental measurements are most probably caused by the pristine nature of the structures in our simulations. | en_US |
dc.description.sponsorship | Anadolu University [BAP-1407F335, -1505F200]; NSF [DMR 0844082]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Turkish Academy of Sciences (TUBA-GEBIP) | en_US |
dc.description.sponsorship | C S acknowledges support from Anadolu University (BAP-1407F335, -1505F200) and the Turkish Academy of Sciences (TUBA-GEBIP). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Gride-Infrastructure). T C acknowledges support from NSF (Grant No. DMR 0844082) to the International Institute of Materials for Energy Conversion at Texas A&M University. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | IOP Publishing LTD | en_US |
dc.relation.isversionof | 10.1088/0957-4484/27/5/055703 | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Transition Metal Dichalcogenides | en_US |
dc.subject | Thermal Conductivity | en_US |
dc.subject | Molecular Dynamics | en_US |
dc.subject | Green-Kubo | en_US |
dc.title | Thermal transport properties of MoS2 and MoSe2 monolayers | en_US |
dc.type | article | en_US |
dc.relation.journal | Nanotechnology | en_US |
dc.contributor.department | Anadolu Üniversitesi, Mühendislik Fakültesi, Malzeme Bilimi ve Mühendisliği Bölümü | en_US |
dc.identifier.volume | 27 | en_US |
dc.identifier.issue | 5 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |
dc.contributor.institutionauthor | Sevik, Cem | |