Ti-Alloying of BaZrS 3 Chalcogenide Perovskitefor Photovoltaics
2020
BaZrS3, a prototypical
chalcogenide perovskite, has
been shown to possess a direct band gap, an exceptionally strong near
band edge light absorption, and good carrier transport. Coupled with
its great stability, nontoxicity with earth-abundant elements, it
is thus a promising candidate for thin film solar cells. However,
its reported band gap in the range of 1.7–1.8 eV is larger
than the optimal value required to reach the Shockley–Queisser
limit of a single-junction solar cell. Here, we report the synthesis
of Ba(Zr1–xTix)S3 perovskite compounds with a reduced band
gap. It is found that Ti-alloying is extremely effective in band gap
reduction of BaZrS3: a mere 4 atom % alloying decreases
the band gap from 1.78 to 1.51 eV, resulting in a theoretical maximum
power conversion efficiency of 32%. Higher Ti-alloying concentration
is found to destabilize the distorted chalcogenide perovskite phase.
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