Zhang Qian-Qian, Jia Pin-Zhen, Chen Xue-Kun, Zhou Wu-Xing, Chen Ke-Qiu
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, People's Republic of China.
J Phys Condens Matter. 2020 Jul 15;32(30):305301. doi: 10.1088/1361-648X/ab81c3. Epub 2020 Mar 20.
New classes of two-dimensional (2D) materials beyond graphene are now attracting intense interest owing to their unique properties and functions. By combining first-principle calculation and the Boltzmann transport equation, we investigated the thermal transport properties of monolayer honeycomb structures of group-IV (C, Si, Ge, Sn) binary compounds. It is found that the thermal conductivity (κ) of these compounds span an enormously large range from 0.04 to 144.29 W m K, demonstrating promising applications to nanoscale thermoelectrics and thermal management. The κ of low-buckled structures such as SiGe, SiSn and GeSn is lower than that of planar structures such as SiC, GeC and SnC, which can be ascribed to heavy atomic mass and broken in-plane reflection symmetry. Moreover, the κ of planar or low-buckled compounds with Sn atom is much lower than others, and the detailed origin for this phenomenon and contribution of different phonon modes to the κ are investigated. This work has fully studied the diversity of the thermal phenomenon and provides more options for application on thermal transport.
除石墨烯之外的新型二维材料由于其独特的性质和功能，目前正吸引着人们的浓厚兴趣。通过结合第一性原理计算和玻尔兹曼输运方程，我们研究了IV族（碳、硅、锗、锡）二元化合物单层蜂窝结构的热输运性质。研究发现，这些化合物的热导率（κ）范围极大，从0.04到144.29 W m K，显示出在纳米级热电学和热管理方面的应用前景。诸如硅锗、硅锡和锗锡等低屈曲结构的κ低于诸如碳化硅、锗化碳和锡化碳等平面结构的κ，这可归因于重原子质量和面内反射对称性的破坏。此外，含有锡原子的平面或低屈曲化合物的κ远低于其他化合物，并且研究了该现象的详细起源以及不同声子模式对κ的贡献。这项工作充分研究了热现象的多样性，并为热输运应用提供了更多选择。
