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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 |
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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