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

Published: 15 August 2024| Version 1 | DOI: 10.17632/72pcztbg63.1
Contributors:
Joseph Flitcroft, Ioanna Pallikara,

Description

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.

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Institutions

The University of Manchester

Categories

Materials Science, Computational Materials Science, Thermoelectrics, Thermoelectric Materials, Main Group Chalcogenides

Funding

UK Research and Innovation

MR/T043121/1

Engineering and Physical Sciences Research Council

EP/R029431

Licence