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.

Supporting data and Python 2.7 code for published article

photovoltaics, kesterite, CZTS, thermodynamics, ab initio, DFT, PBEsol, FHI-aims, Python, Matplotlib, phonons, Phonopy, thermochemistry

Cite this dataset as:
Jackson, A., Walsh, A., 2015. Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4". Zenodo. Available from:


[QR code for this page]


University of Bath
Rights Holder


Data collection method:

First-principles calculations within density functional theory (DFT), using the Fritz Haber Institute ab initio simulations package (FHI-aims) and the PBEsol DFT functional. Details given in paper.

Data processing and preparation activities:

Analysis with original code using the typical scientific Python stack: Python 2.7, Numpy, Scipy and Matplotlib


Engineering and Physical Sciences Research Council (EPSRC)

Doctoral Training Centre in Sustainable Chemical Technologies

Publication details

Publication date: 2015
by: Zenodo

Version: 1.2


URL for this record:

Related papers and books

Related online resources

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Adam Jackson


Faculty of Science