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

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

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Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance ther-moelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we system-ically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX3(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m-1·K-1,1.16 W·m-1·K-1 and 0.57 W·m-1·K-1 for GaInS3,GaInSe3,and GaInTe3,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 GaInX3 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 GaInS3,GaInSe3,and GaInTe3,respectively.Our results suggest that monolayer Janus GaInX3(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.

thermoelectric performancethermal conductivityBoltzmann transporttwo-dimensional materi-als

段志福、丁长浩、丁中科、肖威华、谢芳、罗南南、曾犟、唐黎明、陈克求

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Department of Physics,School of Physics and Electronics,Hunan University,Changsha 410082,China

College of Physical Science and Engineering Technology,Yichun University,Yichun 336000,China

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

121041456220120812374040

2024

10.1088/1674-1056/ad47e3

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2024.33(8)