Phonon Transport in Two-dimensional Carbon-boron Material and Heterointerfaces
Phonon Transport in Two-dimensional Carbon-boron Material and Heterointerfaces
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DOI：
10.1016/j.surfin.2022.102603
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发表时间：
2022-12
影响因子：
6.2
通讯作者：
Zequn Wang;Meng An;Kunliang Zhang;Dongsheng Chen;Xuhui Sun;Xin Wang;Yuejin Yuan;Junwen Shi-
中科院分区：
文献类型：
--
作者：
Zequn Wang;Meng An;Kunliang Zhang;Dongsheng Chen;Xuhui Sun;Xin Wang;Yuejin Yuan;Junwen Shi-
开发具有合适带隙的半导体材料已成为下一代智能电子器件的研究热点。近年来，新合成的单层碳硼（C3B）材料具有优异的电子性能和具有间接带隙的工艺，被认为是石墨烯的有前途的替代品。导热性能对c3b基电子器件的性能和热催化应用起着至关重要的作用。本文利用非平衡分子动力学模拟系统地研究了单层C3B和石墨烯的导热性以及界面声子在异质界面上的传输。基于晶格动力学和光谱声子透射分析，与石墨烯相比，C3B片的热导率降低主要是由于在C3B片中引入周期性硼原子导致声子群速度和声子弛豫时间降低。同时还讨论了温度和应变对C3B导热系数的影响。此外，还分析了不同温度下石墨烯|C3B异质界面的热输运。有趣的是，发现之字形异质界面的较大界面热导主要源于C3B与石墨烯的面外振动模式之间更强的声子-声子耦合。我们的工作将为了解二维材料的热输运性质提供更多的见解，并有助于热管理和热电材料的设计。
Developing semiconducting materials with suitable band gap has attracted increasing attention for next-generation intelligent electronic devices. Recently, the newly synthesized monolayer carbon boron (C3B) material exhibits outstanding electronic properties and processes with indirect bandgap, which is considered as the promising alternatives of graphene. The heat conduction capability plays a critical role in the performance of C3B-based electronic devices and thermocatalysis applications. Herein, the thermal conductivity of monolayer C3B and graphene, and interfacial phonon transport across heterointerface are systematically investigated utilizing non-equilibrium molecular dynamics simulation. Compared with graphene, the reduced thermal conductivity of C3B sheet mainly stems from the decreased phonon group velocity and phonon relaxation time when the periodical boron atoms are introduced in C3B sheet based on the lattice dynamics and spectral phonon transmission analysis. Meanwhile, the influences of temperature and strain on the thermal conductivity of C3B are also discussed. Moreover, the thermal transport across the graphene|C3B heterointerface with different temperatures is analyzed. Interestingly, it is found that the larger interfacial thermal conductance of zigzag heterointerfaces mainly originates from the stronger phonon-phonon coupling between the out-of-plane vibrational modes of C3B and graphene. Our work would provide more insights for fundamental understanding the thermal transport properties of two-dimensional materials and be beneficial to the design of thermal management and thermoelectric materials.