Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

Xinyi He; Shigeru Kimura; Takayoshi Katase; Terumasa Tadano; Satoru Matsuishi; Makoto Minohara; Hidenori Hiramatsu; Hiroshi Kumigashira; Hideo Hosono; Toshio Kamiya

doi:10.1002/advs.202307058

Article Inverse‐Perovskite Ba₃BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity

Xinyi He ; Shigeru Kimura ; Takayoshi Katase ; Terumasa Tadano (National Institute for Materials Science) ; Satoru Matsuishi (National Institute for Materials Science) ; Makoto Minohara ; Hidenori Hiramatsu ; Hiroshi Kumigashira ; Hideo Hosono ; Toshio Kamiya

Advanced Science - 2023 - He - Inverse‐Perovskite Ba3BO B Si and Ge as a High Performance Environmentally Benign.pdf

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Xinyi He, Shigeru Kimura, Takayoshi Katase, Terumasa Tadano, Satoru Matsuishi, Makoto Minohara, Hidenori Hiramatsu, Hiroshi Kumigashira, Hideo Hosono, Toshio Kamiya. Inverse‐Perovskite Ba₃BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity. Advanced Science. 2023, 11 (10), 2307058. https://doi.org/10.1002/advs.202307058

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High energy conversion efficiency (ZT) of thermoelectric materials has been achieved in heavy metal chalcogenides, but the use of toxic Pb and/or Te is not preferred for wide applications of thermoelectricity. Here, high ZT is demonstrated in p-type inverse-perovskite Ba3BO (B = Si and Ge) without toxic elements. The negatively-charged B anion actively contributes to hole transport, and their highly dispersive bands with multiple valley degeneracy realize both high electronic conductivity and high Seebeck coefficient, resulting in high power factor (PF). In addition, extremely low lattice thermal conductivity (Klat) ~1.0-0.4 W/(mK) at 300600 K is found in Ba3BO. The highly-distorted O-Ba6 octahedral framework with weak Ba-O ionic bonds provides low phonon velocity and strong phonon scattering in Ba3BO. As a consequence of high PF and low Klat, Ba3SiO (Ba3GeO) exhibits relatively high ZT = 0.16-0.84 (0.35-0.65) at T = 300-623 K (300-523 K). Finally, based on first-principles carrier and thermal transport calculations, maximum ZT is predicted to be 2.14 for Ba3SiO and 1.21 for Ba3GeO at T = 600 K by hole doping to optimize carrier concentration. The present results propose that inverse-perovskites would be a new class of environmentally benign high ZT thermoelectric materials.

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Creative Commons BY Attribution 4.0 International

Keyword: Inverse-Perovskite, Thermoelectric Material

Date published: 2023-12-25

Publisher: Wiley

Journal:

Advanced Science (ISSN: 21983844) vol. 11 issue. 10 2307058

Funding:

Japan Society for the Promotion of Science

Manuscript type: Publisher's version (Version of record)

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First published URL: https://doi.org/10.1002/advs.202307058

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Updated at: 2024-08-30 16:30:40 +0900

Published on MDR: 2024-08-30 16:30:40 +0900

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