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<p>Conventional solar cell efficiency is usually limited by the Shockley-Queisser limit. This is not the
case, however, for ferroelectric materials, which present a spontaneous electric polarization that is
responsible for their bulk photovoltaic effect. Even so, most ferroelectric oxides exhibit large band
gaps, reducing the amount of solar energy that can be harvested. In this work, a high-throughput
approach to tune the electronic properties of thin-film ferroelectric oxides is presented. Materials
databases were systematically used to find substrates for the epitaxial growth of KNbO3 thin-films,
using topological and stability filters. Interface models were built and their electronic and optical
properties were predicted. Strain and substrate-thin-film band interaction effects were examined
in detail, in order to understand the interaction between both materials. We found substrates that
significantly reduce the KNbO3 band gap, maintain KNbO3 polarization, and potentially present
the right band alignment, favoring the electron injection in the substrate/electrode. This methodology can be easily applied to other ferroelectric oxides, optimizing their band gaps and accelerating
the development of new ferroelectric-based solar cells.
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Thin-film perovskites—Ferroelectric materials for integrated optics
