In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane ...In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane thermal conductivity of multilayer graphene can be effectively controlled by arranging the layers with two specific twist angles in a defined sequence.Disorderly aperiodic twisted graphene layers lead to the localization of phonons,substantially reducing the cross-plane thermal transport via the interference of coherent phonons.Weemployed non-equilibrium molecular dynamics simulations combined with machine learning approach,to study heat transport in the two-angle disordered multilayer stacks,and identified within the constrained structural space the optimal stacking sequence that can minimize the cross-plane thermal conductivity.Compared to pristine graphite,the optimized structure can reduce thermal conductivity by up to 80%.Through analysis of phonon transport properties across different structures,we revealed the underlying physical mechanism of phonon localization.展开更多
基金supported by National Key Research and Development Program of China(No.2023YFB4603801)National Natural Science Foundation of China(Nos.52176173,21FAA02809)+3 种基金Guangdong Innovative and Entrepreneurial Research Team Program(2021ZT09L227)Guangdong Basic and Applied Basic Research Foundation(Nos.2020A1515110192,2022A1515010710,2023B1515040023)Fundamental Research Funds for the Central Universities(22hytd08)The calculations reported were partially performed on resources provided by the Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices(No.2022B1212010008).
文摘In two-dimensional(2D)layer-stacked materials,the twist angle between layers provides extensive freedom to explore novel physics and engineer remarkable thermal transport properties.We discovered that the cross-plane thermal conductivity of multilayer graphene can be effectively controlled by arranging the layers with two specific twist angles in a defined sequence.Disorderly aperiodic twisted graphene layers lead to the localization of phonons,substantially reducing the cross-plane thermal transport via the interference of coherent phonons.Weemployed non-equilibrium molecular dynamics simulations combined with machine learning approach,to study heat transport in the two-angle disordered multilayer stacks,and identified within the constrained structural space the optimal stacking sequence that can minimize the cross-plane thermal conductivity.Compared to pristine graphite,the optimized structure can reduce thermal conductivity by up to 80%.Through analysis of phonon transport properties across different structures,we revealed the underlying physical mechanism of phonon localization.
