CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 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 |
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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.
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Received: 09 March 2024
Revised: 02 May 2024
Accepted manuscript online:
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PACS:
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73.50.Lw
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(Thermoelectric effects)
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72.15.Jf
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(Thermoelectric and thermomagnetic effects)
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74.25.fc
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(Electric and thermal conductivity)
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74.25.Kc
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(Phonons)
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Fund: 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. |
Corresponding Authors:
Fang Xie, Nan-Nan Luo
E-mail: xiefang2023@jxycu.edu.cn;luonn@hnu.edu.cn
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Cite this article:
Zhi-Fu Duan(段志福), Chang-Hao Ding(丁长浩), Zhong-Ke Ding(丁中科), Wei-Hua Xiao(肖威华), Fang Xie(谢芳), Nan-Nan Luo(罗南南), Jiang Zeng(曾犟), Li-Ming Tang(唐黎明), and Ke-Qiu Chen(陈克求) GaInX3 (X = S, Se, Te): Ultra-low thermal conductivity and excellent thermoelectric performance 2024 Chin. Phys. B 33 087302
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