磷烯热电输运特性的第一性原理模拟

兰州理工大学学报 ›› 2025, Vol. 51 ›› Issue (3): 9-14.

磷烯热电输运特性的第一性原理模拟

徐一帆, 刘远超^*, 蒋旭浩

北京石油化工学院机械工程学院, 北京 102617

收稿日期:2024-03-08 出版日期:2025-06-28 发布日期:2025-06-30
通讯作者: 刘远超(1977-),男,黑龙江五常人,副教授,博士.Email:liuyuanchao@bipt.edu.cn
基金资助:
国家自然科学基金(12405191)

First principles simulation of thermoelectric transport characteristics of phosphorene

XU Yi-fan, LIU Yuan-chao, JIANG Xu-hao

School of Mechanical Engineering, Beijing Institute of Petrochemical Technology, Beijing 102617, China

Received:2024-03-08 Online:2025-06-28 Published:2025-06-30

摘要/Abstract

摘要： 磷烯是一种具有特殊结构的二维层状材料,具有优异的物理性能,是一种具有应用前景的中温型热电材料.利用密度泛函理论对磷烯的热电输运性能进行模拟研究,为进一步调控与改善磷烯的热电性能,需要对磷烯的各向异性以及声子和电子的输运机理进行深入研究.研究发现:磷烯具有尺寸效应,带隙可调,通过调节特征尺寸可以增加声子散射,降低热导率;磷烯具有各向异性,锯齿型方向(ZZ方向)热输运性能优异,随温度升高热导率下降;扶手椅型方向(AC方向)电输运性能优异,且随温度升高热电优值升高.在热输运性能方面,300 K时锯齿型方向(ZZ方向)上的晶格热导率κ_ZZ为142.7 W/mK,扶手椅型方向(AC方向)上的晶格热导率κ_AC为24.9 W/mK;800 K时κ_ZZ=44.45 W/mK,κ_AC=9.50 W/mK;在热电性能方面,300 K时AC方向上的ZT值为0.21,ZZ方向上的ZT值为0.01;800 K时AC方向上的ZT值为0.71,ZZ方向上的ZT值为0.05.

关键词: 磷烯, 第一性原理, 密度泛函, 声子热输运, 热电性能

Abstract: Phosphorene is a two-dimensional layered material which have special structure and excellent physical properties. The phosphorene is a kind of medium temperature thermoelectric material with application prospect. Based on the density functional theory, the thermoelectric transport properties of the phosphorene were simulated, which were given the anisotropy thermoelectric transport mechanism and the method of regulating thermoelectric properties in this paper. The results showed that the phosphorene has a size effect and an adjustable band gap. By adjusting the feature size, phonon scattering can be increased and thermal conductivity can be reduced. Phosphorene has anisotropy and excellent thermal transport performance in zigzag direction (ZZ direction), and its thermal conductivity decreases with increasing temperature. The armchair direction (AC direction) has excellent electrical transport performance, and the ZT values increases with the increase of temperature. At the thermal transport performance, the thermal conductivity in ZZ direction is κ_ZZ=142.7 W/mK at 300 K, and the AC direction is κ_AC= 24.9 W/mK. At 800 K, κ_ZZ=44.45 W/mK,κ_AC=9.50 W/mK. In the thermoelectric performance, ZT value in AC direction is 0.21 and ZT value in ZZ direction is 0.01 at 300 K. At 800 K, the ZT value in the AC direction is 0.71, and the ZT value in the ZZ direction is 0.05.

Key words: phosphorene, first principle, density functional theory, phonon thermal transport, thermoelectric performance

中图分类号:

徐一帆, 刘远超, 蒋旭浩. 磷烯热电输运特性的第一性原理模拟[J]. 兰州理工大学学报, 2025, 51(3): 9-14.

XU Yi-fan, LIU Yuan-chao, JIANG Xu-hao. First principles simulation of thermoelectric transport characteristics of phosphorene[J]. Journal of Lanzhou University of Technology, 2025, 51(3): 9-14.

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