Data for: Thermoelectric properties of Pnma and R3m GeS and GeSe

This repository provides additional data to accompany the paper:

“Thermoelectric properties of Pnma and R3m GeS and GeSe”

M. Zhang, J. M. Flitcroft, S. K. Guillemot and J. M. Skelton
Journal of Materials Chemistry C 11 (42), 14833-14847 (2023), DOI: 10.1039/D3TC02938G

This article investigates the electrical and thermal transport properties and thermoelectric figure of merit ZT of the Ge chalcogenides GeS and GeSe. 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.