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

25 January 2024, Version 2


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 (XPS), which reveals a valence band dominated by Cu orbitals. The band gap is measured to be 1.40(3) 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.


Mixed Anion Chemistry
Crystal Structure
Low Thermal Conductivity
Materials Discovery
Chalcohalide Materials

Supplementary materials

Supplementary Information
The Supplementary Information is divided into the following sections: 1. Crystal Structure i. Oxidation State Determination ii. Structural Description 2. Compositional Analysis 3. Computational Details 4. Electronic Structure 5. Environmental Stability 6. Thermal Properties


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.