Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate t...

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Main Authors: Hao Li, Qiancheng Rui, Xiwen Wang, Wei Yu
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-04-01
Series:Frontiers in Energy Research
Subjects:
Online Access:https://www.frontiersin.org/articles/10.3389/fenrg.2021.664891/full
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spelling doaj-e043238e08ff4d2dbca6abb1d37b07002021-04-08T05:15:36ZengFrontiers Media S.A.Frontiers in Energy Research2296-598X2021-04-01910.3389/fenrg.2021.664891664891Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon NanowiresHao LiQiancheng RuiXiwen WangWei YuA non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.https://www.frontiersin.org/articles/10.3389/fenrg.2021.664891/fullmolecular dynamics simulationssilicon nanowiresdefectsthermal conductivityphonon density of states
collection DOAJ
language English
format Article
sources DOAJ
author Hao Li
Qiancheng Rui
Xiwen Wang
Wei Yu
spellingShingle Hao Li
Qiancheng Rui
Xiwen Wang
Wei Yu
Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
Frontiers in Energy Research
molecular dynamics simulations
silicon nanowires
defects
thermal conductivity
phonon density of states
author_facet Hao Li
Qiancheng Rui
Xiwen Wang
Wei Yu
author_sort Hao Li
title Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
title_short Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
title_full Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
title_fullStr Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
title_full_unstemmed Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires
title_sort molecular dynamics simulations on influence of defect on thermal conductivity of silicon nanowires
publisher Frontiers Media S.A.
series Frontiers in Energy Research
issn 2296-598X
publishDate 2021-04-01
description A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.
topic molecular dynamics simulations
silicon nanowires
defects
thermal conductivity
phonon density of states
url https://www.frontiersin.org/articles/10.3389/fenrg.2021.664891/full
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AT qianchengrui moleculardynamicssimulationsoninfluenceofdefectonthermalconductivityofsiliconnanowires
AT xiwenwang moleculardynamicssimulationsoninfluenceofdefectonthermalconductivityofsiliconnanowires
AT weiyu moleculardynamicssimulationsoninfluenceofdefectonthermalconductivityofsiliconnanowires
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