Predicting new directions for ferroelectric photovoltaics
Andrew Rappe a
a University of Pennsylvania, 200 South 33rd Street, Philadelphia, 19104, United States
Materials for Sustainable Development Conference (MATSUS)
Proceedings of September Meeting 2016 (NFM16)
Berlin, Germany, 2016 September 5th - 13th
Organizers: Marin Alexe, Enrique Cánovas, Celso de Mello Donega, Ivan Infante, Thomas Kirchartz, Maksym Kovalenko, Federico Rosei, Lukas Schmidt-Mende, Laurens Siebbeles, Peter Strasser, Teodor K Todorov, Roel van de Krol and Ulrike Woggon
Invited Speaker, Andrew Rappe, presentation 516
Publication date: 14th June 2016

The bulk photovoltaic effect (BPVE) has attracted rapidly increasing attention over the past five years, due to its potential to offer efficiency above the Shockley-Queisser limit, to provide photostable absorbers and charge separators, and to simplify solar cell design. Recent breakthroughs have involved the experimental demonstration of high efficiency power conversion from double perovskites and from ferroelectric nanomaterials.

 

In this talk I will report on some of our latest findings in the areas of computational materials design of ferroelectric photovoltaics and in the understanding of the optical repsonse behavior.

 

I will describe the importance of nanolayering--the formation of ordered oxide alloy structures, for example via pulsed-laser deposition or molecular beam epitaxy. In many cases, the photovoltaic response of a ferroelectric is not directly proportional to the polarization, and in fact, polarization reduction can lead to photovoltaic enhancement. We predict that a novel PbTiO3-PbNiO2 heterostructure provides an accessible example of enhanced BPVE.

 

Next, I will present a family of LiNbO3 structure materials that have been made in bulk experimentally and that we predict to show high shift current. In fact, their band structure agrees well with an analytic model, permitting deep understanding of the origin of the photovoltaic current.

 

Finally, I will discuss how semiconducting ferroelectrics intersect with other important themes in modern physical science. I will report on strong optical dielectric enhancement in polar semiconductor LiAsSe2 upon application of strain. I will also describe the photoferroelectric properties of methylammonium lead iodide, helping to explain how illumination influences the piezoelectric properties. I will demonstrate that driving a polar material through the topological insulator transition enhances the BPVE.



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