Cu_7.62Bi₆Se₁₂Cl₆I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material

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Hawkins, Cara J, Almoussawi, Batoul, Scheifers, Jan P, Sonni, Manel ORCID: 0000-0001-6872-445X, Almushawwah, Aeshah A, Manning, Troy D ORCID: 0000-0002-7624-4306, Zanella, Marco ORCID: 0000-0002-6164-6169, Robertson, Craig M, Daniels, Luke M ORCID: 0000-0002-7077-6125, Veal, Tim D ORCID: 0000-0002-0610-5626 et al (show 2 more authors) , Claridge, John B ORCID: 0000-0003-4849-6714 and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2026) Cu_7.62Bi₆Se₁₂Cl₆I: Discovery of a Low Band Gap, Low Thermal Conductivity Mixed-Anion Material CHEMISTRY OF MATERIALS, 38 (7). pp. 3286-3296. ISSN 0897-4756, 1520-5002

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Abstract

The exploration of higher-dimensional chemical phase spaces and the synthesis of novel compounds can be achieved by applying a multiple-anion approach to materials discovery. The ability to combine and tune the stoichiometry of anions in a material can enable enhanced control of both the physical and electronic structures, providing a strategy for the modification of the properties of new materials being developed for a variety of applications, including solar absorbers and thermoelectrics. Here, we report the synthesis of Cu<inf>7.62</inf>Bi<inf>6</inf>Se<inf>12</inf>Cl<inf>6</inf>I, a quadruple-anion (Se^2–, (Se<inf>2</inf>)^2–, Cl^–, I^–) material within the Cu–Bi–Se–Cl–I phase space. Crystal growth reactions yield black, needle-like crystals, which exhibit a highly anisotropic and complex structure containing the four distinct anion types, solved from single-crystal X-ray diffraction data. Compositional analysis confirms the complex material stoichiometry, and a low band gap of 0.94(5) eV is measured to understand the potential for solar-absorbing applications. Cu<inf>7.62</inf>Bi<inf>6</inf>Se<inf>12</inf>Cl<inf>6</inf>I has a low thermal conductivity of 0.25(2) W K^–1 m^–1, which is attributed to multiple structural features via analysis of experimental heat capacity data and is achieved through the diversity in bonding that is accessed through the combination of four different types of anion.

Item Type:	Article
Uncontrolled Keywords:	3402 Inorganic Chemistry, 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences
Divisions:	Faculty of Science & Engineering Faculty of Science & Engineering > School of Physical Sciences Faculty of Science & Engineering > School of Physical Sciences > Chemistry Faculty of Science & Engineering > School of Physical Sciences > Physics
Depositing User:	Symplectic Admin
Date Deposited:	11 Mar 2026 16:25
Last Modified:	16 Jun 2026 05:51
DOI:	10.1021/acs.chemmater.5c02919
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3197465
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