中国物理B ›› 2024, Vol. 33 ›› Issue (8): 87302-087302.doi: 10.1088/1674-1056/ad47e3

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GaInX3 (X = S, Se, Te): Ultra-low thermal conductivity and excellent thermoelectric performance

Zhi-Fu Duan(段志福)1, Chang-Hao Ding(丁长浩)1, Zhong-Ke Ding(丁中科)1, Wei-Hua Xiao(肖威华)1, Fang Xie(谢芳)2,†, Nan-Nan Luo(罗南南)1,‡, Jiang Zeng(曾犟)1, Li-Ming Tang(唐黎明)1, and Ke-Qiu Chen(陈克求)1   

  1. 1 Department of Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China;
    2 College of Physical Science and Engineering Technology, Yichun University, Yichun 336000, China
  • 收稿日期:2024-03-09 修回日期:2024-05-02 出版日期:2024-08-15 发布日期:2024-07-15
  • 通讯作者: Fang Xie, Nan-Nan Luo E-mail:xiefang2023@jxycu.edu.cn;luonn@hnu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12104145, 62201208, and 12374040). Numerical computations were performed at the National Supercomputer Center in Changsha.

GaInX3 (X = S, Se, Te): Ultra-low thermal conductivity and excellent thermoelectric performance

Zhi-Fu Duan(段志福)1, Chang-Hao Ding(丁长浩)1, Zhong-Ke Ding(丁中科)1, Wei-Hua Xiao(肖威华)1, Fang Xie(谢芳)2,†, Nan-Nan Luo(罗南南)1,‡, Jiang Zeng(曾犟)1, Li-Ming Tang(唐黎明)1, and Ke-Qiu Chen(陈克求)1   

  1. 1 Department of Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China;
    2 College of Physical Science and Engineering Technology, Yichun University, Yichun 336000, China
  • Received:2024-03-09 Revised:2024-05-02 Online:2024-08-15 Published:2024-07-15
  • Contact: Fang Xie, Nan-Nan Luo E-mail:xiefang2023@jxycu.edu.cn;luonn@hnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 12104145, 62201208, and 12374040). Numerical computations were performed at the National Supercomputer Center in Changsha.

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摘要： Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials. Here, by using first-principles calculations and semiclassical Boltzmann transport theory, we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaIn$X_3$ ($X = {\rm S}$, Se, Te). It is found that the lattice thermal conductivities can reach values as low as 3.07 W$\cdot$m$^{-1}\cdot$K$^{-1}$, 1.16 W$\cdot$m$^{-1}\cdot$K$^{-1}$ and 0.57 W$\cdot$m$^{-1}\cdot$K$^{-1}$ for GaInS$_3$, GaInSe$_3$, and GaInTe$_3$, respectively, at room temperature. This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaIn$X_3$ materials. Furthermore, by integrating the characteristics of electronic and thermal transport, the dimensionless figure of merit $ZT$ can reach maximum values of 0.95, 2.37, and 3.00 for GaInS$_3$, GaInSe$_3$, and GaInTe$_3$, respectively. Our results suggest that monolayer Janus GaIn$X_3$ ($X={\rm S}$, Se, Te) is a promising candidate for thermoelectric and heat management applications.

关键词: thermoelectric performance, thermal conductivity, Boltzmann transport, two-dimensional materials

Abstract: Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials. Here, by using first-principles calculations and semiclassical Boltzmann transport theory, we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaIn$X_3$ ($X = {\rm S}$, Se, Te). It is found that the lattice thermal conductivities can reach values as low as 3.07 W$\cdot$m$^{-1}\cdot$K$^{-1}$, 1.16 W$\cdot$m$^{-1}\cdot$K$^{-1}$ and 0.57 W$\cdot$m$^{-1}\cdot$K$^{-1}$ for GaInS$_3$, GaInSe$_3$, and GaInTe$_3$, respectively, at room temperature. This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaIn$X_3$ materials. Furthermore, by integrating the characteristics of electronic and thermal transport, the dimensionless figure of merit $ZT$ can reach maximum values of 0.95, 2.37, and 3.00 for GaInS$_3$, GaInSe$_3$, and GaInTe$_3$, respectively. Our results suggest that monolayer Janus GaIn$X_3$ ($X={\rm S}$, Se, Te) is a promising candidate for thermoelectric and heat management applications.

Key words: thermoelectric performance, thermal conductivity, Boltzmann transport, two-dimensional materials

中图分类号:  (Thermoelectric effects)

  • 73.50.Lw
72.15.Jf (Thermoelectric and thermomagnetic effects) 74.25.fc (Electric and thermal conductivity) 74.25.Kc (Phonons)