Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond

Tan, Liang Z.; Zheng, Fan; Young, Steve M.; Wang, Fenggong; Liu, Shi; Rappe, Andrew M.

doi:10.1038/npjcompumats.2016.26

Title: Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond

Journal Article · Fri Aug 26 00:00:00 EDT 2016 · npj Computational Materials

DOI:https://doi.org/10.1038/npjcompumats.2016.26· OSTI ID:1434900

^[1]; Zheng, Fan ^[1]; Young, Steve M. ^[2]; Wang, Fenggong ^[1];

^[3]; Rappe, Andrew M. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)
United States Naval Research Lab., Washington, D.C. (United States)
Carnegie Institution of Science, Washington, D.C. (United States)

Here, the bulk photovoltaic effect (BPVE) refers to the generation of a steady photocurrent and above-bandgap photovoltage in a single-phase homogeneous material lacking inversion symmetry. The mechanism of BPVE is decidedly different from the typical p–n junction-based photovoltaic mechanism in heterogeneous materials. Recently, there has been renewed interest in ferroelectric materials for solar energy conversion, inspired by the discovery of above-bandgap photovoltages in ferroelectrics, the invention of low bandgap ferroelectric materials and the rapidly improving power conversion efficiency of metal halide perovskites. However, as long as the nature of the BPVE and its dependence on composition and structure remain poorly understood, materials engineering and the realisation of its true potential will be hampered. In this review article, we survey the history, development and recent progress in understanding the mechanisms of BPVE, with a focus on the shift current mechanism, an intrinsic BPVE that is universal to all materials lacking inversion symmetry. In addition to explaining the theory of shift current, materials design opportunities and challenges will be discussed for future applications of the BPVE.

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Research Organization:: Univ. of Pennsylvania, Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: FG02-07ER46431

OSTI ID:: 1434900

Journal Information:: npj Computational Materials, Vol. 2, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 208 works

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Terahertz Emission from Hybrid Perovskites Driven by Ultrafast Charge Separation and Strong Electron-Phonon Coupling Guzelturk, Burak; Belisle, Rebecca A.; Smith, Matthew D. Advanced Materials, Vol. 30, Issue 11 https://doi.org/10.1002/adma.201704737	journal	January 2018
Ferroelectric and Piezoelectric Effects on the Optical Process in Advanced Materials and Devices Zhang, Yang; Jie, Wenjing; Chen, Ping Advanced Materials, Vol. 30, Issue 34 https://doi.org/10.1002/adma.201707007	journal	June 2018
Anomalous Photovoltaic Effect in Centrosymmetric Ferroelastic BiVO ₄ Liu, Xitao; Zhang, Faqiang; Long, Peiqing Advanced Materials, Vol. 30, Issue 44 https://doi.org/10.1002/adma.201801619	journal	September 2018
Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion Pandey, Richa; Vats, Gaurav; Yun, Jae Advanced Materials, Vol. 31, Issue 43 https://doi.org/10.1002/adma.201807376	journal	August 2019
Functional Oxides for Photoneuromorphic Engineering: Toward a Solar Brain Pérez‐Tomás, Amador Advanced Materials Interfaces, Vol. 6, Issue 15 https://doi.org/10.1002/admi.201900471	journal	June 2019
The Narrowest Band Gap Ever Observed in Molecular Ferroelectrics: Hexane-1,6-diammonium Pentaiodobismuth(III) Zhang, Han-Yue; Wei, Zhenhong; Li, Peng-Fei Angewandte Chemie, Vol. 130, Issue 2 https://doi.org/10.1002/ange.201709588	journal	December 2017
Quantum Dots for Hybrid Energy Harvesting: From Integration to Piezo‐Phototronics Cho, Yuljae; Pak, Sangyeon; An, Geon‐Hyoung Israel Journal of Chemistry, Vol. 59, Issue 8 https://doi.org/10.1002/ijch.201900035	journal	May 2019
Shift current photovoltaic effect in a ferroelectric charge-transfer complex Nakamura, M.; Horiuchi, S.; Kagawa, F. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00250-y	journal	August 2017
Switchable magnetic bulk photovoltaic effect in the two-dimensional magnet CrI3 Zhang, Yang; Holder, Tobias; Ishizuka, Hiroaki Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11832-3	journal	August 2019
Giant photovoltaic response in band engineered ferroelectric perovskite Pal, Subhajit; Swain, Atal Bihari; Biswas, Pranab Parimal Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-26205-x	journal	May 2018
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations Plata, Jose J.; Suárez, Javier Amaya; Cuesta-López, Santiago Journal of Materials Chemistry A, Vol. 7, Issue 48 https://doi.org/10.1039/c9ta11820a	journal	January 2019
Impact of electrodes on the extraction of shift current from a ferroelectric semiconductor SbSI Nakamura, M.; Hatada, H.; Kaneko, Y. Applied Physics Letters, Vol. 113, Issue 23 https://doi.org/10.1063/1.5055692	journal	December 2018
Polarization controlled photovoltaic and self-powered photodetector characteristics in Pb-free ferroelectric thin film Swain, Atal Bihari; Rath, Martando; Biswas, Pranab Parimal APL Materials, Vol. 7, Issue 1 https://doi.org/10.1063/1.5064454	journal	January 2019
Enhanced bulk photovoltaic response in Sn doped BaTiO ₃ through composition dependent structural transformation Kola, Lakshmi; Murali, D.; Pal, Subhajit Applied Physics Letters, Vol. 114, Issue 18 https://doi.org/10.1063/1.5088635	journal	May 2019
Spectral dynamics of shift current in ferroelectric semiconductor SbSI Sotome, M.; Nakamura, M.; Fujioka, J. Proceedings of the National Academy of Sciences, Vol. 116, Issue 6 https://doi.org/10.1073/pnas.1802427116	journal	January 2019
Spatio-temporal dynamics of shift current quantum pumping by femtosecond light pulse Bajpai, U.; Popescu, B. S.; Plecháč, P. Journal of Physics: Materials, Vol. 2, Issue 2 https://doi.org/10.1088/2515-7639/ab0a3e	journal	March 2019
Optical response of the chiral topological semimetal RhSi Li, Zhi; Iitaka, Toshiaki; Zeng, Haibo Physical Review B, Vol. 100, Issue 15 https://doi.org/10.1103/physrevb.100.155201	journal	October 2019
Theory for shift current of bosons: Photogalvanic spin current in ferrimagnetic and antiferromagnetic insulators Ishizuka, Hiroaki; Sato, Masahiro Physical Review B, Vol. 100, Issue 22 https://doi.org/10.1103/physrevb.100.224411	journal	December 2019
Direct observation of shift and ballistic photovoltaic currents Burger, Aaron M.; Agarwal, Radhe; Aprelev, Alexey Science Advances, Vol. 5, Issue 1 https://doi.org/10.1126/sciadv.aau5588	journal	January 2019
Tetrathienoanthracene and Tetrathienylbenzene Derivatives as Hole-Transporting Materials for Perovskite Solar Cell Rojas, Diana Elizabeth Meza; Cho, Kyung Taek; Zhang, Yi Advanced Energy Materials, Vol. 8, Issue 25 https://doi.org/10.1002/aenm.201800681	journal	July 2018
Ferroelectric Oxides for Solar Energy Conversion, Multi‐Source Energy Harvesting/Sensing, and Opto‐Ferroelectric Applications Bai, Yang; Jantunen, Heli; Juuti, Jari ChemSusChem, Vol. 12, Issue 12 https://doi.org/10.1002/cssc.201900671	journal	May 2019
Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering Kim, Bumseop; Kim, Jeongwoo; Shin, Dongbin npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0272-2	journal	January 2020
Tetragonal CH ₃ NH ₃ PbI ₃ is ferroelectric Rakita, Yevgeny; Bar-Elli, Omri; Meirzadeh, Elena Proceedings of the National Academy of Sciences, Vol. 114, Issue 28 https://doi.org/10.1073/pnas.1702429114	journal	June 2017
Towards photoferroic materials by design: recent progress and perspectives Castelli, Ivano E.; Olsen, Thomas; Chen, Yunzhong Journal of Physics: Energy, Vol. 2, Issue 1 https://doi.org/10.1088/2515-7655/ab428c	journal	November 2019
Large Bulk Photovoltaic Response by Symmetry-Breaking Structural Transformation in Ferroelectric [ $Ba ({Zr}_{0.2} {Ti}_{0.8}) O_{3}$ ] _0.5 [( ${Ba}_{0.7} {Ca}_{0.3}) {Ti O}_{3}$ ] _0.5 Bihari Swain, Atal; Murali, D.; Nanda, B. R. K. Physical Review Applied, Vol. 11, Issue 4 https://doi.org/10.1103/physrevapplied.11.044007	journal	April 2019
Nonequilibrium nature of nonlinear optical response: Application to the bulk photovoltaic effect Barik, Tamoghna; Sau, Jay D. Physical Review B, Vol. 101, Issue 4 https://doi.org/10.1103/physrevb.101.045201	journal	January 2020
Ultrafast Spin‐to‐Charge Conversion at the Surface of Topological Insulator Thin Films Wang, Xinbo; Cheng, Liang; Zhu, Dapeng Advanced Materials, Vol. 30, Issue 52 https://doi.org/10.1002/adma.201802356	journal	October 2018
The Narrowest Band Gap Ever Observed in Molecular Ferroelectrics: Hexane-1,6-diammonium Pentaiodobismuth(III) Zhang, Han-Yue; Wei, Zhenhong; Li, Peng-Fei Angewandte Chemie International Edition, Vol. 57, Issue 2 https://doi.org/10.1002/anie.201709588	journal	December 2017
Wannier90 as a community code: new features and applications Pizzi, Giovanni; Vitale, Valerio; Al, Et IOP Publishing https://doi.org/10.5167/uzh-186472	text	January 2020
Orbital controlled band gap engineering of tetragonal BiFeO ₃ for optoelectronic applications Qiao, L.; Zhang, S.; Xiao, H. Y. Journal of Materials Chemistry C, Vol. 6, Issue 5 https://doi.org/10.1039/c7tc04160h	journal	January 2018
Terahertz surface and interface emission spectroscopy for advanced materials Huang, Yuanyuan; Yao, Zehan; He, Chuan Journal of Physics: Condensed Matter, Vol. 31, Issue 15 https://doi.org/10.1088/1361-648x/ab00c0	journal	February 2019
Wannier90 as a community code: New features and applications Pizzi, Giovanni; Vitale, Valerio; Arita, Ryotaro ETH Zurich https://doi.org/10.3929/ethz-b-000407127	text	January 2020
Spatio-temporal dynamics of shift current quantum pumping by femtosecond light pulse Bajpai, U.; Popescu, B. S.; Plechac, P. arXiv https://doi.org/10.48550/arxiv.1803.04404	text	January 2018
Ab initio calculation of the shift photocurrent by Wannier interpolation Ibañez-Azpiroz, Julen; Tsirkin, Stepan S.; Souza, Ivo arXiv https://doi.org/10.48550/arxiv.1804.04030	text	January 2018
Impact of electrodes on the extraction of shift current from a ferroelectric semiconductor SbSI Nakamura, M.; Hatada, H.; Kaneko, Y. arXiv https://doi.org/10.48550/arxiv.1809.03115	text	January 2018
Ultrafast Spin-To-Charge Conversion at the Surface of Topological Insulator Thin Films Wang, Xinbo; Cheng, Liang; Zhu, Dapeng arXiv https://doi.org/10.48550/arxiv.1810.02253	text	January 2018
Theory for shift current of bosons: Photogalvanic spin current in ferrimagnetic and antiferromagnetic insulators Ishizuka, Hiroaki; Sato, Masahiro arXiv https://doi.org/10.48550/arxiv.1907.02734	text	January 2019
Non-equilibrium nature of non-linear optical response: Application to the bulk photo voltaic effect Barik, Tamoghna; Sau, Jay D. arXiv https://doi.org/10.48550/arxiv.1908.01793	text	January 2019

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