Papers › Thermal Transport in Twisted Bilayer Graphene: An Equilibrium Molecular Dynamics Study

Thermal Transport in Twisted Bilayer Graphene: An Equilibrium Molecular Dynamics Study

20 Dec 2022arXiv:2212.10216links table onlyarchive 2025-07-28

David, Ferry Faizal, I Made Joni

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Twisted bilayer graphene (tBLG) is two graphene layers placed on top of each other with a twist angle, making it has tunable thermal properties. In this paper, we report an analysis of thermal conductivity (κ), phonon density of states, and specific heat capacity of tBLG with various twist angles over a range of temperatures using equilibrium molecular dynamics simulations based on the Green-Kubo method. Simulation shows that stacking and twisting graphene layers lead to a decrease in the thermal conductivity, with the highest κ at around room temperature owned by the tBLG with a twist angle of 3.89° followed by 16.43° and 4.41°. We also perform quantum correction to the simulation results to show the process of increasing thermal conductivity at low temperatures.

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