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Thermal Transport Property of Novel Two-dimensional Nitride Phosphorus: an ab initio Study
Applied Surface Science ( IF 6.3 ) Pub Date : 2021-03-04 , DOI: 10.1016/j.apsusc.2021.149463
Bing Lv , Xiaona Hu , Ning Wang , Jia Song , Xuefei Liu , Zhibin Gao

Controlling thermal transport property is a crucial issue toward thermal management in two-dimensional (2D) materials. With first-principles calculations and Boltzmann transport equation (BTE), we have explored the thermal transport property of novel 2D nitride phosphorus (NP). We find that, at room temperature, the calculated lattice thermal conductivity (κlat) of novel 2D NP is 25.4 W/mK, being lower than that of buckled monolayer phosphorene, nitrogene, and β-NP. Through the analysis of corresponding phonon-phonon scattering channels (a+a↔o and a+o↔o), we find that the strong scatterings among acoustic phonons and low-frequency optical phonons are accountable for the low κlat of novel 2D NP. Additionally, we also study the sample size effects of novel 2D NP, which can further decrease κlat until a length of up to 5 μm. These results could provide valuable guidance to design the NP-based thermoelectric nano-devices and potential heat transport applications in other 2D materials.



中文翻译:

新型二维氮化磷的热输运性质:从头算研究

控制热传输属性是二维(2D)材料中进行热管理的关键问题。通过第一性原理计算和玻尔兹曼输运方程(BTE),我们探索了新型二维氮化磷(NP)的热输运性质。我们发现,在室温下,计算出的晶格热导率(κ LAT新颖2D NP的)为25.4 W / mK的,是比扣住单层磷杂环,氮发出,和较低的β -NP。通过相应的声子-声子散射信道(A +a↔o和+o↔o)的分析,我们发现,声子和低频声子光之间的强散射对于低负责κ LAT新颖的2D NP。此外,我们还研究了新的2D NP的样本大小的影响,这可以进一步减少κ LAT直到高达5微米的长度。这些结果可为设计基于NP的热电纳米器件以及在其他2D材料中潜在的热传输应用提供有价值的指导。

更新日期:2021-03-04
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