Effect of vacancy defects on thermal conductivity of single-layer graphene by molecular dynamics

doi:10.19799/j.cnki.2095-4239.2021.0554

Abstract

Abstract:

A none-quilibrium molecular dynamics method was used to study the influence of defects on the thermal conductivity of single-layer graphene (SLG). The SLG model for different defect types includes single-vacancy and double-vacancy (DV) defects and establishes a defect concentration of 0.1%—0.5%. The model was verified using phonon density of states. Based on this model, defect concentration and temperature were adopted as variable conditions. Model thermal conductivity was simulated during the heat transfer process. The thermal conductivity of SLG for different defect types was compared, the results show that, at a temperature of 300 K, with increased defect concentration, the thermal conductivity of SLG decreases sharply. This trend of decreasing conductivity lessens when the defect ratio reaches 0.2%. When the DV defect concentration in SLG is 0.3%, thermal conductivity is 144.5 W/(m·K) for a temperature rise from 300 K to 700 K. The corresponding reduction in thermal conductivity is 26.4% of that at 300 K. Therefore, the thermal conductivity of SLG modulated by DV defects is less affected by temperature. The study provides a theoretical reference for the thermal management of real-world applications of SLG-based devices at micro- and nano-scales.

Key words: graphene, temperature, molecular dynamics, defect concentration, thermal conductivity

CLC Number:

TK 124

Liangtao XIONG, Jifen WANG, Huaqing XIE, Xuelai ZHANG. Effect of vacancy defects on thermal conductivity of single-layer graphene by molecular dynamics[J]. Energy Storage Science and Technology, 2022, 11(5): 1322-1330.

Figures/Tables 9

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