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Photo-Sensitizing Thin-Film Ferroelectric Oxides Using Materials Databases and High-Throughput Calculations

preprint
submitted on 18.03.2019 and posted on 18.03.2019 by Jose J Plata, Javier Amaya Suárez, Santiago Cuesta-López, Antonio Marquez, Javier Fdez. Sanz

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.

Funding

Marie Sklodowska-Curie grant agreement HT- PHOTO-DB No 752608

Ministerio de Economía y Competitividad (CTQ2015-64669-P)

Explore-Mat 02.22.467B01.780.82.0.

History

Email Address of Submitting Author

jplata@us.es

Institution

Universidad de Sevilla

Country

Spain

ORCID For Submitting Author

0000-0002-0859-0450

Declaration of Conflict of Interest

No conflict of interest

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