Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6136
Title: Thermal transport properties of MoS2 and MoSe2 monolayers
Authors: Kandemir, Ali
Yapıcıoğlu, Haluk
Kınacı, Alper
Çalın, Tahir
Sevik, Cem
Keywords: Molecular dynamics
Green-Kubo
Thermal conductivity
Transition metal dichalcogenides
Molybdenum compounds
Issue Date: 11-Jan-2016
Publisher: IOP Publishing Ltd.
Source: Kandemir, A., Yapıcıoğlu, H., Kınacı, A., Çalın, T., and Sevik, C. (2016). Thermal transport properties of MoS2 and MoSe2 monolayers. Institute of Physics Publishing, 37(5). doi:10.1088/0957-4484/27/5/055703
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.
URI: http://doi.org/10.1088/0957-4484/27/5/055703
http://hdl.handle.net/11147/6136
ISSN: 0957-4484
0957-4484
1361-6528
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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