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. © 2014 Author(s).
CITATION STYLE
Shibuya, T., Goto, Y., Kamihara, Y., Matoba, M., Yasuoka, K., Burton, L. A., & Walsh, A. (2014). From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy. Applied Physics Letters, 104(2). https://doi.org/10.1063/1.4862030
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