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Optimization of Thermoelectric Performance in p-Type SnSe Crystals Through Localized Lattice Distortions and Band Convergence
Shenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and optoelectronic engineering, Shenzhen University, Shenzhen, 518060, P. R. China.
Department of Physics, Chemistry and Biology, Linkoping University, Linkoping, SE-581 83 Sweden.ORCID iD: 0000-0002-4526-4144
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, P. R. China.
Shenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and optoelectronic engineering, Shenzhen University, Shenzhen, 518060, P. R. China.
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2024 (English)In: Advanced Science, E-ISSN 2198-3844, article id 2411594Article in journal (Refereed) Epub ahead of print
Abstract [en]

Crystalline thermoelectric materials, especially SnSe crystals, have emerged as promising candidates for power generation and electronic cooling. In this study, significant enhancement in ZT is achieved through the combined effects of lattice distortions and band convergence in multiple electronic valence bands. Density functional theory (DFT) calculations demonstrate that cation vacancies together with Pb substitutional doping promote the band convergence and increase the density of states (DOS) near the Fermi surface of SnSe, leading to a notable increase in the Seebeck coefficient (S). The complex defects formed by Sn vacancies and Pb doping not only boost the Seebeck coefficient but also optimize carrier concentration (nH) and enhance electrical conductivity (σ), resulting in a higher power factor (PF). Furthermore, the localized lattice distortions induced by these defects increase phonon scattering, significantly reducing lattice thermal conductivity (κlat) to as low as 0.29 W m−1 K−1at 773 K in Sn0.92Pb0.03Se. Consequently, these synergistic effects on phonon and electron transport contribute to a high ZT of 1.8. This study provides a framework for rational design of high-performance thermoelectric materials based on first-principles insights and experimental validation.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2024. article id 2411594
Keywords [en]
band convergence, cation vacancies, lattice distortion, lattice thermal conductivity, SnSe crystals, thermoelectric materia
National Category
Materials Chemistry
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-111170DOI: 10.1002/advs.202411594ISI: 001382677600001PubMedID: 39721020Scopus ID: 2-s2.0-85212985890OAI: oai:DiVA.org:ltu-111170DiVA, id: diva2:1923935
Funder
The Kempe FoundationsKnut and Alice Wallenberg FoundationSwedish Research Council, 2018–05973
Note

Full text license: CC BY 4.0;

Funder: National Natural Science Foundationof China (52372210, 52072248); Guangdong Basicand Applied Basic Research Foundation (2023A1515010122, 2021A1515012128)

Available from: 2025-01-02 Created: 2025-01-02 Last updated: 2025-01-02

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Abbas, GhulamLarsson, J. Andreas

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