Influence of geometrical dimensions and defects on the thermal transport properties of graphyne nanoribbons

被引：0

作者：

Liu Y. ^{[1
,2
]}

Jiang X. ^{[1
]}

Shao K. ^{[1
]}

Xu Y. ^{[1
]}

Zhong J. ^{[1
]}

Li Z. ^{[1
]}

机构：

[1] School of Mechanical Engineering, Beijing Institute of Petrochemical Technology, Beijing

[2] Hydrogen Energy Research Center, Beijing Institute of Petrochemical Technology, Beijing

来源：

Huagong Xuebao/CIESC Journal | 2023年 / 74卷 / 06期

关键词：

defect; geometrical dimensions; graphyne nanoribbons; heat conduction; molecular simulation; nanomaterials;

D O I：

10.11949/0438-1157.20230242

中图分类号：

学科分类号：

摘要：

Based on the molecular dynamics simulation method, the thermal transport properties of graphyne nanoribbons (GYNR) are profoundly studied, focusing on the influence of geometrical dimensions, defect type and defect position (horizontal and vertical directions, benzene ring and acetylene chain), and arrangement on the phonon thermal transport, etc., and the regulation mechanism of the phonon thermal transport is revealed and analyzed. The research results show that the ideal thermal conductivity of GYNR is only 18.22 W/(m·K). Compared with graphene, the thermal conductivity of GYNR only rises to 21.37 W/(m·K) with the increase of size. The thermal conductivity of GYRN is less dependent on the geometry size. For defect types, the thermal conductivity is suppressed more strongly in the presence of vacancy defects than nitrogen doping, which can be as low as 9.19 W/(m·K). For the location of defects, the thermal conductivity is lower when the defects are located on the benzene ring or near the nanoribbon boundary compared to the alkyne chain. If multiple defects are distributed in parallel, the thermal conductivity can lower than 8.00 W/(m·K) compared with the triangular structure distribution. The results can provide theoretical support and reference for the development, application and regulation of graphyne materials in the thermoelectric field of nano-devices. © 2023 Chemical Industry Press. All rights reserved.

引用

页码：2708 / 2716

页数：8

共 31 条

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