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Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

preprint
submitted on 17.07.2020 and posted on 20.07.2020 by Steven Hartman, Arashdeep Thind, Rohan Mishra
Lead-halide perovskites have emerged as a promising class of semiconductors; however they suffer from issues related to lead-toxicity and instability. We report results of a firstprinciples-based design of heavy-metal-based oxynitrides as alternatives to lead-halide perovskites. We have used density-functional-theory calculations to search a vast composition space of ABO2N and ABON2 compounds, where B is a p-block cation, and A is an alkaline, alkaliearth, rare-earth or transition metal cation, and identify 10 new ABO2N oxynitride semiconductors that we expect to be formable. Specifically, we discover a new family of ferroelectric semiconductors with A3+SnO2N stoichiometry (A = Y, Eu, La, In, and Sc) in the LuMnO3-type structure, which combine the strong bonding of metal oxides with the low carrier effective mass and small, tunable band gaps of the lead-halide perovskites. These tin oxynitrides have predicted direct band gaps ranging from 1.6 – 3.3 eV, and a sizeable electric polarization up to 17 μC/cm2 , which is predicted to be switchable by an external electric field through a non-polar phase. With their unique combination of polarization, low carrier effective mass and band gaps spanning the entire visible spectrum, we expect ASnO2N ferroelectric semiconductors will find useful applications as photovoltaics, photocatalysts, and for optoelectronics.

History

Email Address of Submitting Author

rmishra@wustl.edu

Institution

Washington University in St. Louis

Country

USA

ORCID For Submitting Author

0000-0003-1261-0087

Declaration of Conflict of Interest

The authors declare no competing financial interest

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