Data for: Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe

This online repository provides additional data to accompany the paper:

"Thermoelectric Properties of Pnma and Rocksalt SnS and SnSe"

J. M. Flitcroft, I. Pallikara and J. M. Skelton
Solids 3 (1), 155-176 (2022) DOI: https://doi.org/10.3390/solids3010011

This article provides a theoretical prediction of the electrical- and thermal-transport properties, and thermoelectric figure of merit ZT, of Pnma and rocksalt SnS and SnSe. This repository makes available raw data from these calculations, including:

* Optimised structures;
* Input files for determining the phonon spectra and lattice-thermal conductivity; and
* Input files for determining the Seebeck coefficient, electrical conductivity and electronic thermal conductivity.

For details of how this data was generated, users are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.