From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy

Taizo Shibuya, Yosuke Goto, Yoichi Kamihara, Masanori Matoba, Kenji Yasuoka, Lee A. Burton, Aron Walsh

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Abstract

Kesterite semiconductors, particularly Cu2ZnSnS4 (CZTS), have attracted attention for thin-film solar cells. We investigate the incorporation of Fe into CZTS to form the Cu2(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. 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.

Original languageEnglish
Article number021912
JournalApplied Physics Letters
Volume104
Issue number2
DOIs
Publication statusPublished - 2014 Jan 13

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ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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