Thermoeletric Properties of the Bismuth Oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2

This online repository includes additional data to accompany the article: Thermoelectric properties of the bismuth oxychalcogenides Bi2SO2, Bi2SeO2 and Bi2TeO2 J. M. Flitcroft, A. Althubiani and J. M. Skelton Journal of Physics: Energy, 6, 025011 (2024), DOI: 10.1088/2515-7655/ad2afd This article investigates the electrical and thermal transport properties and thermoelectric figure of merit ZT of the bismuth oxychalcogenides Bi2SeO2, Bi2SeO2 and Bi2TeO2. This repository makes available a full set of data from these calculations, including: * Optimised structures; * Calculated phonon spectra and lattice thermal conductivities; * Calculated electrical transport properties; and * Predicted thermoelectric figures of merit ZT. For details of how this data was generated, users are referred to the published article and electronic supporting information. An overview of the contents of the repository and links to further information are available in the included README file.