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Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons

[Image: see text] Understanding the details of thermal transport in graphdiyne and its nanostructures would help to broaden their applications. On the basis of the molecular dynamics simulations and spectrally decomposed heat current analysis, we show that the high-frequency phonons in graphdiyne ca...

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Autores principales: Wan, Yingchun, Xiong, Shiyun, Ouyang, Bin, Niu, Zhihui, Ni, Yuxiang, Zhao, Yu, Zhang, Xiaohong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648435/
https://www.ncbi.nlm.nih.gov/pubmed/31459623
http://dx.doi.org/10.1021/acsomega.9b00074
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author Wan, Yingchun
Xiong, Shiyun
Ouyang, Bin
Niu, Zhihui
Ni, Yuxiang
Zhao, Yu
Zhang, Xiaohong
author_facet Wan, Yingchun
Xiong, Shiyun
Ouyang, Bin
Niu, Zhihui
Ni, Yuxiang
Zhao, Yu
Zhang, Xiaohong
author_sort Wan, Yingchun
collection PubMed
description [Image: see text] Understanding the details of thermal transport in graphdiyne and its nanostructures would help to broaden their applications. On the basis of the molecular dynamics simulations and spectrally decomposed heat current analysis, we show that the high-frequency phonons in graphdiyne can be strongly hindered in nanoribbons because of the boundary scattering. The isotropic transport in graphdiyne can be switched to anisotropic along the armchair and zigzag directions. Adding side chains onto the nanoribbon edges further reduces the thermal conductivity (TC) along both armchair and zigzag directions thanks to the reduction of heat current carried by low-frequency modes, a mechanism that arises from the phonon resonances. The uniaxial tensile strain plays a different role in the TC of graphdiyne, armchair nanoribbons, and zigzag nanoribbons. Tensile strain causes the thermal conductivities of graphdiyne, and armchair nanoribbons increase first and then get reduced, whereas for zigzag nanoribbons, the TC decreases with strain first and reaches to a plateau. The different low-frequency phonon response on strain is the main reason for the different TC behavior. For graphdiyne and armchair nanoribbons, the low-frequency heat current is enhanced gradually first and then get reduced with the increase of strain, while that of zigzag nanoribbons decreases with strain and then increases slightly. The current studies could help us understand the phonon transport in graphdiyne and its nanoribbons, which is useful for their TC engineering.
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spelling pubmed-66484352019-08-27 Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons Wan, Yingchun Xiong, Shiyun Ouyang, Bin Niu, Zhihui Ni, Yuxiang Zhao, Yu Zhang, Xiaohong ACS Omega [Image: see text] Understanding the details of thermal transport in graphdiyne and its nanostructures would help to broaden their applications. On the basis of the molecular dynamics simulations and spectrally decomposed heat current analysis, we show that the high-frequency phonons in graphdiyne can be strongly hindered in nanoribbons because of the boundary scattering. The isotropic transport in graphdiyne can be switched to anisotropic along the armchair and zigzag directions. Adding side chains onto the nanoribbon edges further reduces the thermal conductivity (TC) along both armchair and zigzag directions thanks to the reduction of heat current carried by low-frequency modes, a mechanism that arises from the phonon resonances. The uniaxial tensile strain plays a different role in the TC of graphdiyne, armchair nanoribbons, and zigzag nanoribbons. Tensile strain causes the thermal conductivities of graphdiyne, and armchair nanoribbons increase first and then get reduced, whereas for zigzag nanoribbons, the TC decreases with strain first and reaches to a plateau. The different low-frequency phonon response on strain is the main reason for the different TC behavior. For graphdiyne and armchair nanoribbons, the low-frequency heat current is enhanced gradually first and then get reduced with the increase of strain, while that of zigzag nanoribbons decreases with strain and then increases slightly. The current studies could help us understand the phonon transport in graphdiyne and its nanoribbons, which is useful for their TC engineering. American Chemical Society 2019-02-25 /pmc/articles/PMC6648435/ /pubmed/31459623 http://dx.doi.org/10.1021/acsomega.9b00074 Text en Copyright © 2019 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
spellingShingle Wan, Yingchun
Xiong, Shiyun
Ouyang, Bin
Niu, Zhihui
Ni, Yuxiang
Zhao, Yu
Zhang, Xiaohong
Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title_full Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title_fullStr Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title_full_unstemmed Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title_short Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons
title_sort thermal transport engineering in graphdiyne and graphdiyne nanoribbons
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648435/
https://www.ncbi.nlm.nih.gov/pubmed/31459623
http://dx.doi.org/10.1021/acsomega.9b00074
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