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 Burton; A 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 Burton, A Walsh

Keio University

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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 . 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
Pages (from-to)	021912
Journal	Applied Physics Letters
Volume	104
Issue number	2
DOIs	https://doi.org/10.1063/1.4862030
Publication status	Published - Jan 2014

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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 . 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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T1 - From kesterite to stannite photovoltaics

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

AU - Walsh, A

PY - 2014/1

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N2 - 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 . 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.

AB - 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 . 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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DO - 10.1063/1.4862030

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

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