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GaInX3 (X = S, Se, Te): Ultra-low thermal conductivity and excellent thermoelectric performance
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)
2024 (8):
87302-087302.
doi: 10.1088/1674-1056/ad47e3
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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