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Effect of High Order Phonon Scattering on the Thermal Conductivity and Its Response to Strain of a Penta-NiN2 Sheet
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2022-06-17 , DOI: 10.1021/acs.jpclett.2c01531 Chenxin Zhang 1 , Jie Sun 1 , Yiheng Shen 1 , Wei Kang 2 , Qian Wang 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2022-06-17 , DOI: 10.1021/acs.jpclett.2c01531 Chenxin Zhang 1 , Jie Sun 1 , Yiheng Shen 1 , Wei Kang 2 , Qian Wang 1
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Motivated by the recent synthesis of penta-NiN2, a new two-dimensional (2D) planar material entirely composed of pentagons [ ACS Nano 2021, 15, 13539], we study its thermal transport properties based on first-principles calculations and solving the Boltzmann transport equation within the self-consistent phonon theory and four-phonon scattering formalism. We find that the intrinsic lattice thermal conductivity of penta-NiN2 is 11.67 W/mK at room temperature, which is reduced by 89.32% as compared to the value obtained by only considering three-phonon scattering processes. More interestingly, different from the general response of thermal conductivity to external strain in most 2D materials, an oscillatory decrease of the thermal conductivity with increasing biaxial tensile strain is observed, which can be attributed to the renormalization of vibrational frequencies and the nonmonotonic variation of phonon scattering rates. This work provides an accurate intrinsic thermal conductivity of penta-NiN2 and elucidates the effects of the strain-tuned vibrational modes and phonon band gap on the four-phonon scattering processes, shedding light on a better understanding of the physical mechanisms of thermal transport properties in 2D pentagon-based materials.
中文翻译：
高阶声子散射对 Penta-NiN2 片材热导率及其应变响应的影响
受最近合成 penta-NiN 2的启发，这是一种完全由五边形组成的新型二维 (2D) 平面材料 [ ACS Nano 2021 , 15 , 13539]，我们基于第一性原理计算研究其热传输特性并求解自洽声子理论和四声子散射形式中的玻尔兹曼输运方程。我们发现penta-NiN 2的本征晶格热导率在室温下为 11.67 W/mK，与仅考虑三声子散射过程获得的值相比降低了 89.32%。更有趣的是，与大多数二维材料中热导率对外部应变的一般响应不同，观察到热导率随着双轴拉伸应变的增加而振荡降低，这可归因于振动频率的重整化和声子的非单调变化散射率。这项工作提供了 penta-NiN 2的准确固有热导率并阐明了应变调谐振动模式和声子带隙对四声子散射过程的影响，有助于更好地理解二维五边形材料中热传输特性的物理机制。
更新日期：2022-06-17
中文翻译：
高阶声子散射对 Penta-NiN2 片材热导率及其应变响应的影响
受最近合成 penta-NiN 2的启发，这是一种完全由五边形组成的新型二维 (2D) 平面材料 [ ACS Nano 2021 , 15 , 13539]，我们基于第一性原理计算研究其热传输特性并求解自洽声子理论和四声子散射形式中的玻尔兹曼输运方程。我们发现penta-NiN 2的本征晶格热导率在室温下为 11.67 W/mK，与仅考虑三声子散射过程获得的值相比降低了 89.32%。更有趣的是，与大多数二维材料中热导率对外部应变的一般响应不同，观察到热导率随着双轴拉伸应变的增加而振荡降低，这可归因于振动频率的重整化和声子的非单调变化散射率。这项工作提供了 penta-NiN 2的准确固有热导率并阐明了应变调谐振动模式和声子带隙对四声子散射过程的影响，有助于更好地理解二维五边形材料中热传输特性的物理机制。
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