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

Research output: Contribution to journalArticlepeer-review

55 Citations (Scopus)


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
Issue number2
Publication statusPublished - 2014 Jan 13

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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