Structural and thermal properties and the origin of the ultralow thermal conductivity in the defect stannite CuIn2Se4

Ojo, Oluwagbemiga P.; Gunatilleke, Wilarachchige D.C.B.; Wang, Hsin; Nolas, George S.

doi:10.1016/j.scriptamat.2024.116518

Title: Structural and thermal properties and the origin of the ultralow thermal conductivity in the defect stannite CuIn₂Se₄

Journal Article · 26 December 2024 · Scripta Materialia

DOI: https://doi.org/10.1016/j.scriptamat.2024.116518 · OSTI ID:2502160

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Univ. of South Florida, Tampa, FL (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Phase-pure CuIn₂Se₄, a ternary metal chalcogenide that forms in a disordered stannite crystal structure, was synthesized to investigate the structure thermal property relationships as well as reveal the origin of the ultralow thermal conductivity this material possesses over a large temperature range. Modeling of the temperature-dependent heat capacity and thermal conductivity revealed distinctive thermal properties and large lattice anharmonicity. Electron localization function calculations highlight the asymmetric bonding inherent to CuIn₂Se₄, which together with lattice anharmonicity directly impacts the thermal properties. Our findings reveal the specific atomic arrangement and bonding governing the thermal properties of this ternary metal chalcogenide. Our findings underscore the specific atomic arrangement and bonding governing the thermal properties in this ternary chalcogenide. This study advances the fundamental understanding of stannites, and our findings can be applied to these and other multinary metal chalcogenides of interest for applications where low thermal conductivity is desirable.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2502160

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia Vol. 258; ISSN 1359-6462

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Structural and thermal properties and the origin of the ultralow thermal conductivity in the defect stannite CuIn2Se4

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