Si-Zhao Huang , Qing-Yi Feng , Bi-Yi Wang , Hong-Dong Yang , Bo Li , Xia Xiang , Xiao-Tao Zu , Hong-Xiang Deng
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引用次数: 3
摘要
本文采用第一性原理计算结合玻尔兹曼输运理论,研究了feocl型二维材料中新成员单层clse的热电特性。我们发现沿x轴和y轴的电子和热输运参数有很大的不同,导致单层的InClSe具有很强的各向异性热电性能,这为设计各向异性热电器件提供了可能。对于n型掺杂,单层的clse在x轴上具有较高的导电性。详细计算表明,高导电性是由于长电子弛豫时间和电子传导通道的高连通性。高导电性和令人满意的塞贝克系数使单层的InClSe具有优异的功率因数。对于n型掺杂,在700 K时沿x轴的最佳PF可以达到47.8 mW m−1 K−2,远远高于大多数典型的热电材料。结合优异的PF性能和抑制的晶格热导率,n型掺杂单层InClSe在x轴宽温度范围(300 K - 700 K)具有较高的ZT值,在700 K时ZT最大值达到2.82。我们的研究结果表明,在中等温度范围内,单层的clse是一种很有前途的热电材料。
Prediction of a high-ZT and strong anisotropic thermoelectric material: Monolayer InClSe
In this work, thermoelectric (TE) properties of monolayer InClSe are investigated by using the first-principles calculations combined with Boltzmann transport theory, which is a novel member of FeOCl-type 2D materials. We find that the electronic and thermal transport parameters along x and y axis are quite different, resulting in a strong anisotropic thermoelectric performance of monolayer InClSe, which provides a possibility to design anisotropic thermoelectric device. For n-type doping, monolayer InClSe has high electrical conductivity along x-axis. Detailed calculations reveal that the high electrical conductivity is originate from the long electron relaxation time and high connectivity of electron conduction channels. The high electrical conductivity and satisfactory Seebeck coefficient result in the excellent power factor (PF) for monolayer InClSe. For n-type doping, the optimal PF along x-axis can reach 47.8 mW m−1 K−2 at 700 K, which is much higher than most typical thermoelectric materials. Combining excellent PF and suppressed lattice thermal conductivity, the n-type doping monolayer InClSe has high ZT values in wide temperature range (300 K–700 K) along x-axis and the maximal ZT value reaches 2.82 at 700 K. Our results demonstrate that monolayer InClSe is a promising thermoelectric candidate for energy harvesting in moderate-temperature range.
期刊介绍:
Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals.
Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena.
Keywords:
• topological insulators/superconductors, majorana fermions, Wyel semimetals;
• quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems;
• layered superconductivity, low dimensional systems with superconducting proximity effect;
• 2D materials such as transition metal dichalcogenides;
• oxide heterostructures including ZnO, SrTiO3 etc;
• carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.)
• quantum wells and superlattices;
• quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect;
• optical- and phonons-related phenomena;
• magnetic-semiconductor structures;
• charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling;
• ultra-fast nonlinear optical phenomena;
• novel devices and applications (such as high performance sensor, solar cell, etc);
• novel growth and fabrication techniques for nanostructures