Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling

Abstract During the fabrication process of large scale silicene, through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their therma...

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Autores principales:	Maryam Khalkhali, Ali Rajabpour, Farhad Khoeini
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/6a2892d1eb4f4bdf99e4159f3decc204
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spelling	oai:doaj.org-article:6a2892d1eb4f4bdf99e4159f3decc2042021-12-02T16:08:04ZThermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling10.1038/s41598-019-42187-w2045-2322https://doaj.org/article/6a2892d1eb4f4bdf99e4159f3decc2042019-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-42187-whttps://doaj.org/toc/2045-2322Abstract During the fabrication process of large scale silicene, through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their thermal properties. In the present study, the thermal transport along polycrystalline silicene was evaluated by performing a multiscale method. Non-equilibrium molecular dynamics simulations (NEMD) was carried out to assess the interfacial thermal resistance of various constructed grain boundaries in silicene. The effects of tensile strain and the mean temperature on the interfacial thermal resistance were also examined. In the following stage, the effective thermal conductivity of polycrystalline silicene was investigated considering the effects of grain size and tensile strain. Our results indicate that the average values of Kapitza conductance at grain boundaries at room temperature were estimated to be nearly 2.56 × 109 W/m2 K and 2.46 × 109 W/m2 K through utilizing Tersoff and Stillinger-Weber interatomic potentials respectively. Also, in spite of the mean temperature, whose increment does not change Kapitza resistance, the interfacial thermal resistance could be controlled by applying strain. Furthermore, it was found that by tuning the grain size of polycrystalline silicene, its thermal conductivity could be modulated up to one order of magnitude.Maryam KhalkhaliAli RajabpourFarhad KhoeiniNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-12 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Maryam Khalkhali Ali Rajabpour Farhad Khoeini Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
description	Abstract During the fabrication process of large scale silicene, through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their thermal properties. In the present study, the thermal transport along polycrystalline silicene was evaluated by performing a multiscale method. Non-equilibrium molecular dynamics simulations (NEMD) was carried out to assess the interfacial thermal resistance of various constructed grain boundaries in silicene. The effects of tensile strain and the mean temperature on the interfacial thermal resistance were also examined. In the following stage, the effective thermal conductivity of polycrystalline silicene was investigated considering the effects of grain size and tensile strain. Our results indicate that the average values of Kapitza conductance at grain boundaries at room temperature were estimated to be nearly 2.56 × 109 W/m2 K and 2.46 × 109 W/m2 K through utilizing Tersoff and Stillinger-Weber interatomic potentials respectively. Also, in spite of the mean temperature, whose increment does not change Kapitza resistance, the interfacial thermal resistance could be controlled by applying strain. Furthermore, it was found that by tuning the grain size of polycrystalline silicene, its thermal conductivity could be modulated up to one order of magnitude.
format	article
author	Maryam Khalkhali Ali Rajabpour Farhad Khoeini
author_facet	Maryam Khalkhali Ali Rajabpour Farhad Khoeini
author_sort	Maryam Khalkhali
title	Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
title_short	Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
title_full	Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
title_fullStr	Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
title_full_unstemmed	Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling
title_sort	thermal transport across grain boundaries in polycrystalline silicene: a multiscale modeling
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/6a2892d1eb4f4bdf99e4159f3decc204
work_keys_str_mv	AT maryamkhalkhali thermaltransportacrossgrainboundariesinpolycrystallinesiliceneamultiscalemodeling AT alirajabpour thermaltransportacrossgrainboundariesinpolycrystallinesiliceneamultiscalemodeling AT farhadkhoeini thermaltransportacrossgrainboundariesinpolycrystallinesiliceneamultiscalemodeling
_version_	1718384661666725888

Thermal transport across grain boundaries in polycrystalline silicene: A multiscale modeling

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