From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy
Author(s) -
Taizo Shibuya,
Yosuke Goto,
Yoichi Kamihara,
Masanori Matoba,
Kenji Yasuoka,
Lee A. Burton,
Aron Walsh
Publication year - 2014
Publication title -
applied physics letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 442
eISSN - 1077-3118
pISSN - 0003-6951
DOI - 10.1063/1.4862030
Subject(s) - kesterite , czts , band gap , materials science , semiconductor , alloy , condensed matter physics , metallurgy , optoelectronics , physics
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∼ 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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