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

doi:10.1063/1.4862030

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

Department of Physics

Research output: Contribution to journal › Article › peer-review

76 Scopus citations

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 language	English
Article number	021912
Journal	Applied Physics Letters
Volume	104
Issue number	2
DOIs	https://doi.org/10.1063/1.4862030
State	Published - 13 Jan 2014

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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.",

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T2 - Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy

AU - Shibuya, Taizo

AU - Goto, Yosuke

AU - Kamihara, Yoichi

AU - Matoba, Masanori

AU - Yasuoka, Kenji

AU - Burton, Lee A.

AU - Walsh, Aron

PY - 2014/1/13

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AB - 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.

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

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