热电效应
非谐性
声子
凝聚态物理
之字形的
热导率
单层
材料科学
热电材料
玻尔兹曼方程
声子散射
纳米技术
物理
热力学
数学
复合材料
几何学
作者
Pin-Zhen Jia,Zhong-Xiang Xie,Yuan-Xiang Deng,Yong Zhang,Li‐Ming Tang,Wu‐Xing Zhou,Ke‐Qiu Chen
摘要
Enhanced thermoelectric performance is restricted greatly by the interaction of various transport parameters, and this bottleneck urgently requires a solution. In this paper, first-principles calculations and Boltzmann transport theory are used to study the thermoelectric performance of two-dimensional (PbX)2 (X=S,Se,Te) monolayers, and it is found that the thermoelectric performance can be enhanced significantly by applying a biaxial tensile strain. The room-temperature ZT values of the p-type (PbS)2, (PbSe)2, and (PbTe)2 in zigzag (armchair) directions are boosted as high as 1.97 (1.35), 2.26 (1.31), and 2.45 (1.59), respectively. The results show that it is mainly attributed to the significantly reduced phonon thermal conductivity. Moreover, the sharply reduced phonon thermal conductivity is mainly due to the enhancement of the phonon scattering rate caused by strong phonon anharmonicity. In addition, the excellent ZT value of the p-type (PbX)2 (X=S, Se, Te) monolayer exhibits their potential application in the thermoelectric field, and the external strain has a good prospect in enhancing the thermoelectric performance.
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