Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

Fenggong Wang, Ilya Grinberg, Andrew M. Rappe

Research output: Contribution to journalArticlepeer-review

137 Scopus citations


We propose a strategy to engineer the band gaps of perovskite oxide ferroelectrics, supported by first principles calculations. We find that the band gaps of perovskites can be substantially reduced by as much as 1.2 eV through local rhombohedral-to-tetragonal structural transition. Furthermore, the strong polarization of the rhombohedral perovskite is largely preserved by its tetragonal counterpart. The B-cation off-center displacements and the resulting enhancement of the antibonding character in the conduction band give rise to the wider band gaps of the rhombohedral perovskites. The correlation between the structure, polarization orientation, and electronic structure lays a good foundation for understanding the physics of more complex perovskite solid solutions and provides a route for the design of photovoltaic perovskite ferroelectrics.

Original languageEnglish
Article number152903
JournalApplied Physics Letters
Issue number15
StatePublished - 14 Apr 2014
Externally publishedYes


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