Quasi-layered crystal structure coupled with point defects leading to ultralow lattice thermal conductivity in n-type

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Authors
Ye, Zhengyang
Peng, Wanyue
Wang, Fei
Balodhi, Ashiwini
Basnet, Rabindra
Hu, Jin
Zevalkink, Alex
Wang, Jian
Advisors
Issue Date
2021-10-01
Type
Article
Keywords
Thermal conductivity , Crystal structure , Lattices , Chemical structure , Diffraction
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Citation
Ye, Z., Peng, W., Wang, F., Balodhi, A., Basnet, R., Hu, J., . . . Wang, J. (2021). Quasi-layered crystal structure coupled with point defects leading to ultralow lattice thermal conductivity in n-type Cu2.83Bi10Se16. ACS Applied Energy Materials, doi:10.1021/acsaem.1c02154
Abstract

a new n-type thermoelectric material, was synthesized via a high-temperature solid-state routine. The quasi-layered structure features of were established by a comprehensive study including variable-temperature single-crystal X-ray diffraction, synchrotron powder X-ray diffraction, DFT calculations, and resonant ultrasound spectroscopy. The structural relationship between and two previously reported compounds, and , is addressed. The quasi-layered structure of coupled with point defects accounts for its ultralow lattice thermal conductivity. First-principles simulations predict that the electrical properties of are sensitive to Cu content, which is confirmed by the thermoelectric property measurements of (x = 0, 0.1, and 0.2) samples. Through tuning the Cu content, shows the best performance due to the highest Seebeck coefficient combined with a moderate electrical conductivity, achieving zT = 0.42 at 775 K. This work proves that crystal structure engineering can achieve extremely low lattice thermal conductivity in crystalline solids.

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Publisher
American Chemical Society
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Series
ACS Applied Energy Materials;
PubMed ID
DOI
ISSN
2574-0962
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