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
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 (, Se, Te). It is found that the lattice thermal conductivities can reach values as low as 3.07 WmK, 1.16 WmK and 0.57 WmK for GaInS, GaInSe, and GaInTe, 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 materials. Furthermore, by integrating the characteristics of electronic and thermal transport, the dimensionless figure of merit can reach maximum values of 0.95, 2.37, and 3.00 for GaInS, GaInSe, and GaInTe, respectively. Our results suggest that monolayer Janus GaIn (, Se, Te) is a promising candidate for thermoelectric and heat management applications.
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
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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