Synthesis, Structure, and Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity.


Hawkins, Cara J, Newnham, Jon A, Almoussawi, Batoul, Gulay, Nataliya L, Goodwin, Samuel L, Zanella, Marco ORCID: 0000-0002-6164-6169, Manning, Troy D ORCID: 0000-0002-7624-4306, Daniels, Luke M ORCID: 0000-0002-7077-6125, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Veal, Tim D ORCID: 0000-0002-0610-5626 et al (show 2 more authors) (2024) Synthesis, Structure, and Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity. Chemistry of materials : a publication of the American Chemical Society, 36 (9). pp. 4530-4541. ISSN 0897-4756, 1520-5002

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Abstract

Mixed anion halide-chalcogenide materials have recently attracted attention for a variety of applications, owing to their desirable optoelectronic properties. We report the synthesis of a previously unreported mixed-metal chalcohalide material, CuBiSeCl2 (Pnma), accessed through a simple, low-temperature solid-state route. The physical structure is characterized through single-crystal X-ray diffraction and reveals significant Cu displacement within the CuSe2Cl4 octahedra. The electronic structure of CuBiSeCl2 is investigated computationally, which indicates highly anisotropic charge carrier effective masses, and by experimental verification using X-ray photoelectron spectroscopy, which reveals a valence band dominated by Cu orbitals. The band gap is measured to be 1.33(2) eV, a suitable value for solar absorption applications. The electronic and thermal properties, including resistivity, Seebeck coefficient, thermal conductivity, and heat capacity, are also measured, and it is found that CuBiSeCl2 exhibits a low room temperature thermal conductivity of 0.27(4) W K-1 m-1, realized through modifications to the phonon landscape through increased bonding anisotropy.

Item Type: Article
Uncontrolled Keywords: 3402 Inorganic Chemistry, 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences
Depositing User: Symplectic Admin
Date Deposited: 13 Sep 2024 15:35
Last Modified: 28 Feb 2026 01:05
DOI: 10.1021/acs.chemmater.4c00188
Open Access URL: https://doi.org/10.1021/acs.chemmater.4c00188
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URI: https://livrepository.liverpool.ac.uk/id/eprint/3184511
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