1. Combined First-Principles and Machine Learning Study of Thermal Transport and Thermoelectric Properties of p-type Halide Perovskite CsCdX3 (X = Cl, Br).
- Author
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Shang, Wenqiu, Hu, Tao, Li, Ding, Li, Shichang, Zhou, Xianju, Feng, Chunbao, and Li, Dengfeng
- Subjects
THERMOELECTRIC materials ,MACHINE learning ,TRANSPORT theory ,BISMUTH telluride ,PEROVSKITE ,SEEBECK coefficient - Abstract
The thermal transport and thermoelectric properties of CsCdX
3 (X = Cl, Br) were investigated using first-principles calculations and machine learning interatomic potentials. The lattice thermal conductivity was obtained including the effect of temperature on the phonon dispersion spectrum and the contribution of the diffuson-like phonons, based on the self-consistent phonon (SCP) and two-channel phonon transport theories. We found that diffuson-like phonons contribute significantly to the lattice thermal transport. The ultralow lattice thermal conductivities of CsCdCl3 and CsCdBr3 at 300 K are 0.95 W/mK and 0.57 W/mK, respectively. The large Seebeck coefficient of CsCdCl3 and CsCdBr3 is about 800 μV/K and 700 μV/K at 900 K, due to the multi-valley energy band structure. The calculated maximum ZT of p-type CsCdBr3 is 1.16 at 900 K, larger than most of the reported halide perovskite materials. We suggest that CsCdBr3 is a promising candidate for thermoelectric halide perovskite materials. [ABSTRACT FROM AUTHOR]- Published
- 2024
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