Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study

Li, Zhi; Xie, Hongyao; Xia, Yi; Hao, Shiqiang; Pal, Koushik; Kanatzidis, Mercouri G.; Wolverton, Christopher; Tang, Xinfeng

doi:10.1021/acs.chemmater.1c03987

Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS₃ and SrSnS₃: A First-Principles Study

Journal Article · Thu Jan 20 00:00:00 EST 2022 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c03987· OSTI ID:1867613

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^[2]; Xia, Yi ^[2];

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Wuhan Univ. of Technology (China); Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Wuhan Univ. of Technology (China)

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material because of the high lattice thermal conductivity κ_L and low carrier mobility μ. By introducing weak-bonding elements Ba or Sr into the SnS₂ framework, we discovered two SnS₂-based materials BaSnS3 and SrSnS3 with the calculated low κL values of 0.15 and 0.17 W m^-1 K^-1, respectively, along the a-axis. The low group velocity and high lattice anharmonicity originating from the weakened and distorted Sn–S bonding network are found in both systems. Moreover, the vibrations of Ba and Sr induce low-lying optical phonons, which strongly couple with the acoustic phonons and strengthen the phonon scattering rates. Compared to SnS₂, both compounds present lower single-band effective masses, smaller deformation potential constants, and better band convergence, which enhance μ with an insignificantly reduced effective mass. By solving the linearized Boltzmann transport equation with a nonempirical carrier lifetime, we predict excellent ZT values of 2.89 and 2.77 along the a-axis at 900 K in BaSnS₃ and SrSnS₃, respectively. Further phase diagram calculations of Ba_1–xSr_xSnS₃ solid solutions propose a new compound, Ba_0.5Sr_0.5SnS₃, with an even higher ZT of 3.0. Our work analyzes explicitly how weak-bonding elements enhance μ and suppress κL simultaneously in SnS₂-analogous systems with a series of compounds nominated as potential high-performance thermoelectric materials.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Dept. of Commerce; National Key Research and Development Program of China; Natural Science Foundation of China; China Scholarship Council

Grant/Contract Number:: SC0014520; B07040; 2019YFA0704902; 70NANB14H012; 201906950054; 51521001; 51632006; 51872219; 51972256

OSTI ID:: 1867613

Journal Information:: Chemistry of Materials, Vol. 34, Issue 3; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS3 and SrSnS3: A First-Principles Study

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Title: Weak-Bonding Elements Lead to High Thermoelectric Performance in BaSnS₃ and SrSnS₃: A First-Principles Study