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First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite
Abstract
We compute the bulk photovoltaic effect (BPVE) in BiFeO(3) using first-principles shift current theory, finding good agreement with experimental results. Furthermore, we reconcile apparently contradictory observations: by examining the contributions of all photovoltaic response tensor components and accounting for the geometry and ferroelectric domain structure of the experimental system, we explain the apparent lack of BPVE response in striped polydomain samples that is at odds with the significant response observed in monodomain samples. We reveal that the domain-wall-driven response in striped polydomain samples is partially mitigated by the BPVE, suggesting that enhanced efficiency could be obtained in materials with cooperative rather than antagonistic interaction between the two mechanisms.
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Citations
Cited by
Topological nature of nonlinear optical effects in solids
Morimoto, T., & Nagaosa, N. (2016) · Science Advances · doi:10.1126/sciadv.1501524 · Cited by 569
Colossal mid-infrared bulk photovoltaic effect in a type-I Weyl semimetal
Osterhoudt, G. B., Diebel, L. K., Gray, M. J., Yang, X., Stanco, J., Huang, X., Shen, B., Ni, N., Moll, P. J. W., Ran, Y., et al. (2019) · Nature Materials · doi:10.1038/s41563-019-0297-4 · Cited by 399
Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond
Tan, L. Z., Zheng, F., Young, S. M., Wang, F., Liu, S., & Rappe, A. M. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2016.26 · Cited by 393
Self-citationDesign principles for shift current photovoltaics
Cook, A. M., M. Fregoso, B., de Juan, F., Coh, S., & Moore, J. E. (2017) · Nature Communications · doi:10.1038/ncomms14176 · Cited by 367
BiFeO3epitaxial thin films and devices: past, present and future
Sando, D., Barthélémy, A., & Bibes, M. (2014) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/26/47/473201 · Cited by 353
Metadata
- Authors
- Young, S. M., Zheng, F., & Rappe, A. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2012-12-04
- Volume
- 109
- Issue
- 23
- Pages
- 236601-236601
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1966107506
- Cited by
- 303
- References
- 0
- FWCI
- 4.37
- Type
- journal article
- Language
- en
- Open access
- closed
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- Young, S. M., Zheng, F., & Rappe, A. M. (2012). First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite. Physical Review Letters. https://doi.org/10.1103/physrevlett.109.236601
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