Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4"


Jackson, A., Walsh, A., 2015. Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4". Zenodo. https://doi.org/10.5281/zenodo.18732.


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.

Dataset abstract

Supporting data and Python 2.7 code for published article

Title: Supporting data for "Ab initio thermodynamic model of Cu2ZnSnS4"
Keywords: photovoltaics, kesterite, CZTS, thermodynamics, ab initio, DFT, PBEsol, FHI-aims, Python, Matplotlib, phonons, Phonopy, thermochemistry
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.5281/zenodo.18732
URI: https://researchdata.bath.ac.uk/id/eprint/104
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