Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4"

The paper "Ab initio thermodynamic model of Cu2ZnSnS4" uses first-principles calculations to study the stability of Cu2ZnSnS4 (CZTS), a promising material for photovoltaics. CZTS is difficult to produce at high quality using existing processing methods, and so there is a shortage of the thermochemical data which might be used to improve this process. This cycle can be broken by predicting the properties from first-principles. The initial calculations were quite "computationally expensive", using national-scale computing facilities to model the vibrations of a range of crystals within density functional theory (DFT), using a licensed quantum chemistry code. The following thermodynamic modelling process however can be carried out on a desktop computer and uses open-source software. The code for this post-processing is provided along with the required data, and can be used to a) reproduce the plots in the paper b) examine the model used and c) extend the model or apply the data to another system.

This dataset contains the supporting data and Python 2.7 code for the published article, "Ab initio thermodynamic model of Cu2ZnSnS4".

This release covers the content of the initial publication in J. Mater. Chem. A (2014), with some minor bug fixes and data released by Jonathan Scragg. Re-released to make use of GitHub's new DOI integration with Zenodo.