Synthesis, Structure & Properties of CuBiSeCl2: a New Chalcohalide Photovoltaic Material with Low Thermal Conductivity

Hawkins, Cara, Newnham, Jon A. ORCID: https://orcid.org/0000-0002-8408-7232, Almoussawi, Batoul, Hulai, Nataliia, Zanella, Marco, Manning, Troy ORCID: https://orcid.org/0000-0002-7624-4306, Daniels, Luke ORCID: https://orcid.org/0000-0002-7077-6125, Dyer, Matthew ORCID: https://orcid.org/0000-0002-4923-3003, Veal, Tim, Claridge, John ORCID: https://orcid.org/0000-0003-4849-6714 and Rosseinsky, Matthew ORCID: https://orcid.org/0000-0002-1910-2483 (2023) Synthesis, Structure & Properties of CuBiSeCl2: a New Chalcohalide Photovoltaic Material with Low Thermal Conductivity. [Data Collection]

Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/2550

Original publication URL: https://doi.org/10.1021/acs.chemmater.4c00188

Description

Mixed anion halide-chalcogenide materials have recently attracted attention as possible solar absorbers owing to their superior environmental stability and desirable optoelectronic properties. In this work, we report the synthesis of a previously unreported mnew 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 understood through computational prediction and experimental verification, which reveals a valence band dominated by Cu orbitals and highly anisotropic charge carrier effective masses. The band gap is measured to be 1.4(3) eV, a suitable value for solar absorbing applications. The electronic, thermal and vibrational properties, including resistivity, Seebeck coefficient, thermal conductivity and heat capacity, are also measured and it is found that CuBiSeCl2 exhibits a low thermal conductivity of 0.3 26 (3) W K-1 m-1.

Keywords:

multiple anion, chalcohalide, crystal structure,

Divisions:

Faculty of Science and Engineering > School of Physical Sciences > Chemistry

Depositing User:

Troy Manning

Date Deposited:

23 Apr 2024 09:26

Last Modified:

23 Apr 2024 09:26

DOI:

10.17638/datacat.liverpool.ac.uk/2550