Revisiting thermal transport in single-layer graphene: On the applicability of thermal snapshot interatomic force constant extraction methodology for layered materials

石墨烯 热导率 材料科学 声子 石墨 玻尔兹曼方程 凝聚态物理 热力学 纳米技术 复合材料 物理
作者
Shadab Alam,Amey G. Gokhale,Ankit Jain
出处
期刊:Journal of Applied Physics [American Institute of Physics]
卷期号:133 (21) 被引量:3
标识
DOI:10.1063/5.0152112
摘要

The thermal conductivities of single-/bi-layer graphene and bulk-graphite are obtained using the Boltzmann transport equation (BTE) framework by accounting for three-phonon and four-phonon scatterings. For single-layer graphene, the thermal conductivity and interatomic force constants obtained using temperature-independent finite-difference, and temperature-dependent molecular dynamics-based approaches agree with each other. The use of the thermal snapshot approach to get temperature-dependent force constants results in a non-physical description of interatomic distances for single-layer graphene. The predicted thermal conductivity at room temperature using finite-difference based force constants is 800 W/m K, which is a severe under-prediction of experimentally measured values. For bi-layer graphene and bulk graphite, the thermal snapshot methodology is applicable and thermal conductivity changes by 25% and 5% with temperature-dependent force constants. The effect of four-phonon scattering is less than 10% on the predicted thermal conductivity of bi-layer graphene and graphite, and the obtained thermal conductivities using thermal snapshot methodology are in agreement with the literature. The limitation in the prediction of thermal conductivity of single-layer graphene via the BTE approach stems from non-accountability of temperature-dependence in finite-difference based force constants and non-physical description of interatomic bonds in thermal snapshot based force constants extraction for planar 2-atoms unitcell of single layer graphene.
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