An integrated computational and experimental study of FeS2 pyrite reveals that phase coexistence is an important factor limiting performance as a thin-film solar absorber. This phase coexistence is suppressed with the ternary materials Fe2SiS4 and Fe2GeS4, which also exhibit higher band gaps than FeS2. Thus, the ternaries provide a new entry point for development of thin-film absorbers and high-efficiency photovoltaics.
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