Structure-thermal property relationships of aikinite PbCuBiS3

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

doi:10.1016/j.scriptamat.2023.115688

Title: Structure-thermal property relationships of aikinite PbCuBiS₃

Journal Article · 02 August 2023 · Scripta Materialia

DOI: https://doi.org/10.1016/j.scriptamat.2023.115688 · OSTI ID:1994634

^[1]; Gunatilleke, Wilarachchige D. C. B. ^[1];

^[2]; Nolas, George S. ^[1]

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

Understanding the structural properties and chemical bonding in complex multinary chalcogenides is highly valuable, as it provides vital information for controlling their physical properties to suit various technological applications. Here, we report on the structural, thermal, and electronic properties of PbCuBiS₃ by incorporating an experimental and theoretical investigation of this material. Analysis of the experimental temperature-dependent heat capacity and thermal conductivity data show that weak bonding and strong lattice anharmonicity give rise to ultralow thermal conductivity. Chemical bonding information obtained from the density functional theory electronic calculations reveal significant antibonding interactions that underscore the dominant role of the Cu-S tetrahedra on occupied antibonding states, as well as a highly distorted Pb/Bi-S environment inducing weak bonding and strong lattice anharmonicity. This study broadens our understanding of the structure-property relationships for this material, and can be useful for developing this and similar chalcogenide materials for potential applications of interest.

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

Sponsoring Organization:: National Science Foundation (NSF); 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:: 1994634

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia Vol. 237; ISSN 1359-6462

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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