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Lattice distortions and multiple valence band convergence contributing to high thermoelectric performance in MnTe
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Xiong, Wenjie, Wang, Zhichao, Zhang, Xuemei, Wang, Chong, Yin, Liangcao, Gong, Yaru, Zhang, Qingtang, Li, Shuang, Liu, Qingfeng, Wang, Peng, Zhang, Yongsheng and Tang, Guodong (2023) Lattice distortions and multiple valence band convergence contributing to high thermoelectric performance in MnTe. Small, 19 (6). 2206058. doi:10.1002/smll.202206058 ISSN 1613-6810.
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Official URL: https://doi.org/10.1002/smll.202206058
Abstract
Here, a new route is proposed for the minimization of lattice thermal conductivity in MnTe through considerable increasing phonon scattering by introducing dense lattice distortions. Dense lattice distortions can be induced by Cu and Ag dopants possessing large differences in atom radius with host elements, which causes strong phonon scattering and results in extremely low lattice thermal conductivity. Density functional theory (DFT) calculations reveal that Cu and Ag codoping enables multiple valence band convergence and produces a high density of state values in the electronic structure of MnTe, contributing to the large Seebeck coefficient. Cu and Ag codoping not only optimizes the Seebeck coefficient but also substantially increases the carrier concentration and electrical conductivity, resulting in the significant enhancement of power factor. The maximum power factor reaches 11.36 µW cm−1K−2 in Mn0.98Cu0.04Ag0.04Te. Consequently, an outstanding ZT of 1.3 is achieved for Mn0.98Cu0.04Ag0.04Te by these synergistic effects. This study provides guidelines for developing high-performance thermoelectric materials through the rational design of effective dopants.
Item Type: | Journal Article | ||||||||||||
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Subjects: | Q Science > QC Physics T Technology > TK Electrical engineering. Electronics Nuclear engineering |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||||
SWORD Depositor: | Library Publications Router | ||||||||||||
Library of Congress Subject Headings (LCSH): | Manganese-tellurium alloys, Manganese-tellurium alloys -- Thermal conductivity, Thermoelectric materials, Phonons -- Scattering | ||||||||||||
Journal or Publication Title: | Small | ||||||||||||
Publisher: | Wiley | ||||||||||||
ISSN: | 1613-6810 | ||||||||||||
Official Date: | 8 February 2023 | ||||||||||||
Dates: |
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Volume: | 19 | ||||||||||||
Number: | 6 | ||||||||||||
Article Number: | 2206058 | ||||||||||||
DOI: | 10.1002/smll.202206058 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Re-use Statement: | This is the peer reviewed version of the following article: Xiong, W., Wang, Z., Zhang, X., Wang, C., Yin, L., Gong, Y., Zhang, Q., Li, S., Liu, Q., Wang, P., Zhang, Y., Tang, G., Lattice Distortions and Multiple Valence Band Convergence Contributing to High Thermoelectric Performance in MnTe. Small 2022, 2206058., which has been published in final form at https://doi.org/10.1002/smll.202206058. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited | ||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
Date of first compliant deposit: | 4 January 2023 | ||||||||||||
Date of first compliant Open Access: | 21 November 2023 | ||||||||||||
RIOXX Funder/Project Grant: |
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