论文标题
扭曲双层石墨烯中的热传输：平衡分子动力学研究
Thermal Transport in Twisted Bilayer Graphene: An Equilibrium Molecular Dynamics Study
论文作者
论文摘要
扭曲的双层石墨烯（TBLG）是两个石墨烯层彼此放在顶部，使其具有可调的热性能。在本文中，我们报告了使用基于绿色kubo方法的平衡分子动力学模拟在一系列温度下对热导率（$κ$），状态的声子密度和TBLG的特定热容量进行分析。仿真表明，堆叠和扭曲的石墨烯层导致导热率降低，其最高$κ$在TBLG拥有的最高$κ$中，扭曲角为3.89 $^{\ circ} $，其次是16.43 $^{\ circ} $和4.41 $^{\ circ} $。我们还对模拟结果进行量子校正，以显示在低温下导热率增加的过程。
Twisted bilayer graphene (tBLG) is two graphene layers placed on top of each other with a twist angle, making it has tunable thermal properties. In this paper, we report an analysis of thermal conductivity ($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$^{\circ}$ followed by 16.43$^{\circ}$ and 4.41$^{\circ}$. We also perform quantum correction to the simulation results to show the process of increasing thermal conductivity at low temperatures.
