Data for: Electronic structure of single-crystal Ge(S0.5Se0.5) for photovoltaic applications

This online repository provides additional data to accompany the paper:

"Electronic structure of single-crystal Ge(S0.5Se0.5) for photovoltaic applications"

A. Sabik, M. Grodzicki, J. M. Skelton, S. Gorantla, A. Trembułowicz, M. J. Smiles, T. Sobol, E. Beyer, B. Wolanin, R. Kudrawiec, T. D. Veal, and W. M. Linhart
Under review in J. Mater. Chem. C

This article presents a combined experimental and theoretical investigation of the electronic structure and photovoltaic properties of single crystals of the metal chalcogenide alloy, Ge(S0.5Se0.5).

The theoretical part of the work involved the construction of a model of the alloy, comprising 482 symmetry-independent chalcogen configurations in a 32-atom supercell of the parent Pnma structure, and the calculation of a weighted-average atom-projected electronic density of states (PDoS) curve to compare with experimental measurements.

This repository makes available raw data from these calculations, including:

* Optimised structures;
* Per-structure data including the total energies, degeneracies and PDoS curves used to generate the weighted-average PDoS curve; and
* Sample input files for the Vienna Ab initio Simulation Package.

For details of how this data was generated, users are referred to the published article and supporting information. Brief details of the content of the repository and the format of the files, together with links to further documentation, can be found in the included README file.