摘要
Through equilibrium and non-equilibrium molecular dynamics simulations,we have demonstrated the inhibitory effect of composition graded interface on thermal transport behavior in lateral heterostructures.Specifically,we investigated the influence of composition gradient length and heterogeneous particles at the silicene/germanene(SIL/GER)heterostructure interface on heat conduction.Our results indicate that composition graded interface at the interface diminishes the thermal conductivity of the heterostructure,with a further reduction observed as the length increases,while the effect of the heterogeneous particles can be considered negligible.To unveil the influence of composition graded interface on thermal transport,we conducted phonon analysis and identified the presence of phonon localization within the interface composition graded region.Through these analyses,we have determined that the decrease in thermal conductivity is correlated with phonon localization within the heterostructure,where a stronger degree of phonon localization signifies poorer thermal conductivity in the material.Our research findings not only contribute to understanding the impact of interface gradient-induced phonon localization on thermal transport but also offer insights into the modulation of thermal conductivity in heterostructures.
作者
曹增强
王超宇
张宏岗
游波
倪宇翔
Zengqiang Cao;Chaoyu Wang;Honggang Zhang;Bo You;and Yuxiang Ni(School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,China;Department of Materials Science and the Advanced Coatings Research Center of the China Educational Ministry,Hehai University,Shanghai 200433,China;Key Laboratory of High Performance Scientific Computation,School of Science,Xihua University,Chengdu 610039,China)
基金
Project supported by the National Natural Science Foundation of China (Grant No.12104291)。
