Fan Qiang, Yang Jianhui, Qi Hangbo, Yu Linfeng, Qin Guangzhao, Sun Zhehao, Shen Chen, Wang Ning
School of Electronic and Material Engineering, Leshan Normal University, Leshan 614004, Sichuan, P. R. China.
School of Mathematics and Physics, Leshan Normal University, Leshan 614004, Sichuan, P. R. China.
Phys Chem Chem Phys. 2022 May 11;24(18):11268-11277. doi: 10.1039/d1cp04971b.
In recent years, the energy crisis and global warming have been urgent problems that need to be solved. As is known, thermoelectric (TE) materials can transfer heat energy to electrical energy without air pollution. High-throughput calculations as a novel approach are adopted by screening promising TE materials. In this paper, we use first-principles calculations combined with the semiclassical Boltzmann transport theory to estimate the TE performance of monolayer IrClO according to the prediction that IrClO has potential as a good TE material high-throughput calculations. The low thermal conductivities of 1.73 and 4.68 W mK of IrClO along the - and -axes are calculated, respectively, which exhibits the strong anisotropy caused by the difference in group velocities of low-frequency phonon modes. Then, the electronic transport properties are explored, and the figure of merit is eventually obtained. The maximum value reaches 2.85 (0.40) along the -axis (-axis) at 700 K, revealing that the TE properties of the IrClO monolayer are highly anisotropic. This work reveals that the anisotropic layer IrClO exhibits high TE performance, which confirms that it is feasible to screen excellent TE materials high-throughput calculations.
近年来，能源危机和全球变暖一直是亟待解决的紧迫问题。众所周知，热电（TE）材料能够在无污染的情况下将热能转化为电能。高通量计算作为一种新方法被用于筛选有前景的TE材料。在本文中，根据IrClO具有成为良好TE材料的潜力这一预测，我们采用第一性原理计算结合半经典玻尔兹曼输运理论来评估单层IrClO的TE性能。计算得出IrClO沿x轴和y轴的低热导率分别为1.73和4.68 W m⁻¹K⁻¹，这显示出由低频声子模式群速度差异导致的强各向异性。然后，对电子输运性质进行了探究，最终得到了品质因数ZT。在700 K时，沿x轴（y轴）的最大ZT值达到2.85（0.40），表明IrClO单层的TE性质具有高度各向异性。这项工作表明，各向异性的IrClO层表现出高TE性能，这证实了通过高通量计算筛选优异TE材料是可行的。
