各向异性
热电效应
单层
功勋
声子
热的
材料科学
玻尔兹曼常数
玻尔兹曼方程
半经典物理学
凝聚态物理
热电材料
热导率
工作(物理)
物理
纳米技术
光电子学
热力学
光学
量子力学
复合材料
量子
作者
Qiang Fan,Jian Yang,Hangbo Qi,Linfeng Yu,Guangzhao Qin,Zhehao Sun,Chen Shen,Ning Wang
摘要
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 Ir2Cl2O2 according to the prediction that Ir2Cl2O2 has potential as a good TE material via high-throughput calculations. The low thermal conductivities of 1.73 and 4.68 W mK-1 of Ir2Cl2O2 along the x- and y-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 ZT is eventually obtained. The maximum ZT value reaches 2.85 (0.40) along the x-axis (y-axis) at 700 K, revealing that the TE properties of the Ir2Cl2O2 monolayer are highly anisotropic. This work reveals that the anisotropic layer Ir2Cl2O2 exhibits high TE performance, which confirms that it is feasible to screen excellent TE materials via high-throughput calculations.
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