Ab initio thermodynamic model of Cu2ZnSnS4
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Published version
Author(s)
Jackson, AJ
Walsh, A
Type
Journal Article
Abstract
Thin-film solar cells based on the semiconductor Cu2ZnSnS4 (CZTS) are a promising candidate for terawatt-scale renewable energy generation. While CZTS is composed of earth abundant and non-toxic elements, arranged in the kesterite crystal structure, there is a synthetic challenge to produce high-quality stoichiometric materials over large areas. We calculate the thermodynamic potentials of CZTS and its elemental and binary components based on energetic and vibrational data computed using density functional theory. These chemical potentials are combined to produce a thermodynamic model for the stability of CZTS under arbitrary temperatures and pressures, which provide insights into the materials chemistry. CZTS was shown to be thermodynamically stable with respect to its component elements and their major binary phases binaries under modest partial pressures of sulfur and temperatures below 1100 K. Under near-vacuum conditions with sulfur partial pressures below 1 Pa decomposition into binaries including solid SnS becomes favourable, with a strongly temperature-dependent stability window.
Date Issued
2014-06-07
Date Acceptance
2014-03-28
Citation
Journal of Materials Chemistry A, 2014, 2 (21), pp.7829-7836
ISSN
2050-7496
Publisher
Royal Society of Chemistry
Start Page
7829
End Page
7836
Journal / Book Title
Journal of Materials Chemistry A
Volume
2
Issue
21
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Subjects
Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Energy & Fuels
Materials Science, Multidisciplinary
Chemistry
Materials Science
FILM SOLAR-CELLS
THIN-FILMS
PHOTOVOLTAICS
Publication Status
Published
Date Publish Online
2014-03-31