Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4"

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

Keywords:
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. https://doi.org/10.5281/zenodo.18732.

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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

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

Publication details

Publication date: 2015
by: Zenodo

Version: 1.2

DOI: https://doi.org/10.5281/zenodo.18732

URL for this record: https://researchdata.bath.ac.uk/id/eprint/104

Related articles

Jackson, A. J. and Walsh, A., 2014. Abinitio thermodynamic model of Cu2ZnSnS4. J. Mater. Chem. A, 2(21), pp.7829-7836. Available from: https://doi.org/10.1039/C4TA00892H.

Related online resources

https://github.com/WMD-Bath/CZTS-model

Contact information

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

Contact person: Adam Jackson

Departments:

Faculty of Science
Chemistry