Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications

Published: 13-07-2020| Version 3 | DOI: 10.17632/bwhjg65xvd.3
Jonathan Skelton,
David Gunn,
Lee Burton,
Sebastian Metz,
Stephen Parker


This repository provides additional data to accompany the paper: "Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications" D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. Parker Chemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362 This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including: * Optimised structures; * Calculated total energies and degeneracies; * Calculated bandgaps and partial density of states (PDoS) curves; * Simulated dielectric functions; and * Data from lattice-dynamics calculations on selected structures. In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided. Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code. For details of how this data was generated, viewers 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.