From kesterite to stannite photovoltaics: Stability and band gaps of the Cu-2(Zn,Fe)SnS4 alloy
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Published version
Author(s)
Type
Journal Article
Abstract
Kesterite semiconductors, particularly Cu 2ZnSnS4 (CZTS), have attracted attention for thin-film solar cells. We investigate the incorporation of Fe into CZTS to form the Cu 2(Zn,Fe)SnS4 solid-solution for tuning the lattice spacing and band gap. First-principles calculations confirm a phase transition from kesterite (Zn-rich) to stannite (Fe-rich) at Fe/Zn ∼ 0.4∼ 0.4 . The exothermic enthalpy of mixing is consistent with the high solubility of Fe in the lattice. There is a linear band-gap bowing for each phase, which results in a blue-shift of photo-absorption for Fe-rich alloys due to the confinement of the conduction states. We propose compositions optimal for Si tandem cells.
Date Issued
2014-01-15
Date Acceptance
2013-12-31
Citation
Applied Physics Letters, 2014, 104 (2)
ISSN
1077-3118
Publisher
AIP Publishing
Journal / Book Title
Applied Physics Letters
Volume
104
Issue
2
Copyright Statement
© 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
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Subjects
Science & Technology
Physical Sciences
Physics, Applied
Physics
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
SOLAR-CELLS
THIN-FILMS
SUSTAINABLE PHOTOVOLTAICS
QUATERNARY COMPOUNDS
OPTICAL-PROPERTIES
ATOMIC LAYER
CU2ZNSNS4
NANOCRYSTALS
Applied Physics
09 Engineering
02 Physical Sciences
Publication Status
Published
Article Number
021912