First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI3–xClx

Zheng, Fan; Takenaka, Hiroyuki; Wang, Fenggong; Koocher, Nathan Z.; Rappe, Andrew M.

doi:10.1021/jz502109e

Title: First-Principles Calculation of the Bulk Photovoltaic Effect in CH₃NH₃PbI₃ and CH₃NH₃PbI_3–xCl_x

Journal Article · Tue Nov 25 00:00:00 EST 2014 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/jz502109e· OSTI ID:1867828

Zheng, Fan ^[1]; Takenaka, Hiroyuki ^[1]; Wang, Fenggong ^[1]; Koocher, Nathan Z. ^[1]; Rappe, Andrew M. ^[1]

Univ. of Pennsylvania, Philadelphia, PA (United States)

Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of the bulk photovoltaic (PV) effect for ferroelectric photovoltaics, in CH₃NH₃PbI₃ and CH₃NH₃PbI_3–xCl_x from first-principles. We find that these materials give approximately three times larger shift current PV response to near-IR and visible light than the prototypical ferroelectric photovoltaic BiFeO₃. Here, the molecular orientations of CH₃NH₃⁺ can strongly affect the corresponding PbI₃ inorganic frame so as to alter the magnitude of the shift current response. Specifically, configurations with dipole moments aligned in parallel distort the inorganic PbI₃ frame more significantly than configurations with near-net-zero dipole, yielding a larger shift current response. Furthermore, we explore the effect of Cl substitution on shift current and find that Cl substitution at the equatorial site induces a larger response than does substitution at the apical site.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF); High-Performance Computing Modernization Office of the Department of Defense and the National Energy Research Scientific Computing Center

Grant/Contract Number:: FG02-07ER46431

OSTI ID:: 1867828

Journal Information:: Journal of Physical Chemistry Letters, Vol. 6, Issue 1; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Interface engineering of highly efficient perovskite solar cells Zhou, H.; Chen, Q.; Li, G. Science, Vol. 345, Issue 6196 https://doi.org/10.1126/science.1254050	journal	July 2014
Organohalide lead perovskites for photovoltaic applications Gao, Peng; Grätzel, Michael; Nazeeruddin, Mohammad K. Energy Environ. Sci., Vol. 7, Issue 8 https://doi.org/10.1039/C4EE00942H	journal	January 2014
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber Stranks, S. D.; Eperon, G. E.; Grancini, G. Science, Vol. 342, Issue 6156, p. 341-344 https://doi.org/10.1126/science.1243982	journal	October 2013
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04467	journal	March 2014
CH ₃ NH ₃ Sn _x Pb _{(1– x )} I ₃ Perovskite Solar Cells Covering up to 1060 nm Ogomi, Yuhei; Morita, Atsushi; Tsukamoto, Syota The Journal of Physical Chemistry Letters, Vol. 5, Issue 6 https://doi.org/10.1021/jz5002117	journal	March 2014
Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells Eperon, Giles E.; Stranks, Samuel D.; Menelaou, Christopher Energy & Environmental Science, Vol. 7, Issue 3 https://doi.org/10.1039/c3ee43822h	journal	January 2014
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038 https://doi.org/10.1021/ic401215x	journal	July 2013
Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation Mosconi, Edoardo; Quarti, Claudio; Ivanovska, Tanja Phys. Chem. Chem. Phys., Vol. 16, Issue 30 https://doi.org/10.1039/C4CP00569D	journal	January 2014
The emergence of perovskite solar cells Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J. Nature Photonics, Vol. 8, Issue 7, p. 506-514 https://doi.org/10.1038/nphoton.2014.134	journal	July 2014
Crystal Structures, Optical Properties, and Effective Mass Tensors of CH ₃ NH ₃ PbX ₃ (X = I and Br) Phases Predicted from HSE06 Feng, Jing; Xiao, Bing The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz500480m	journal	March 2014
Hybrid perovskites for photovoltaics: Insights from first principles Filippetti, A.; Mattoni, A. Physical Review B, Vol. 89, Issue 12 https://doi.org/10.1103/PhysRevB.89.125203	journal	March 2014
Organometal Halide Perovskite Solar Cell Materials Rationalized: Ultrafast Charge Generation, High and Microsecond-Long Balanced Mobilities, and Slow Recombination Ponseca, Carlito S.; Savenije, Tom J.; Abdellah, Mohamed Journal of the American Chemical Society, Vol. 136, Issue 14 https://doi.org/10.1021/ja412583t	journal	February 2014
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH₃NH₃PbI₃ Xing, G.; Mathews, N.; Sun, S. Science, Vol. 342, Issue 6156, p. 344-347 https://doi.org/10.1126/science.1243167	journal	October 2013
Elucidating the charge carrier separation and working mechanism of CH3NH3PbI3−xClx perovskite solar cells Edri, Eran; Kirmayer, Saar; Mukhopadhyay, Sabyasachi Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4461	journal	March 2014
The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite Kim, Jongseob; Lee, Sung-Hoon; Lee, Jung Hoon The Journal of Physical Chemistry Letters, Vol. 5, Issue 8 https://doi.org/10.1021/jz500370k	journal	March 2014
Unusual defect physics in CH ₃ NH ₃ PbI ₃ perovskite solar cell absorber Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Applied Physics Letters, Vol. 104, Issue 6 https://doi.org/10.1063/1.4864778	journal	February 2014
First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite Young, Steve M.; Zheng, Fan; Rappe, Andrew M. Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.236601	journal	December 2012
Theory of the bulk photovoltaic effect in pure crystals von Baltz, Ralph; Kraut, Wolfgang Physical Review B, Vol. 23, Issue 10 https://doi.org/10.1103/PhysRevB.23.5590	journal	May 1981
Anomalous Hysteresis in Perovskite Solar Cells Snaith, Henry J.; Abate, Antonio; Ball, James M. The Journal of Physical Chemistry Letters, Vol. 5, Issue 9 https://doi.org/10.1021/jz500113x	journal	April 2014
Slow Dynamic Processes in Lead Halide Perovskite Solar Cells. Characteristic Times and Hysteresis Sanchez, Rafael S.; Gonzalez-Pedro, Victoria; Lee, Jin-Wook The Journal of Physical Chemistry Letters, Vol. 5, Issue 13 https://doi.org/10.1021/jz5011187	journal	June 2014
Impedance Spectroscopic Analysis of Lead Iodide Perovskite-Sensitized Solid-State Solar Cells Dualeh, Amalie; Moehl, Thomas; Tétreault, Nicolas ACS Nano, Vol. 8, Issue 1, p. 362-373 https://doi.org/10.1021/nn404323g	journal	December 2013
Influence of the orientation of methylammonium lead iodide perovskite crystals on solar cell performance Docampo, Pablo; Hanusch, Fabian C.; Giesbrecht, Nadja APL Materials, Vol. 2, Issue 8 https://doi.org/10.1063/1.4890244	journal	August 2014
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells Jeon, Nam Joong; Noh, Jun Hong; Kim, Young Chan Nature Materials, Vol. 13, Issue 9, p. 897-903 https://doi.org/10.1038/nmat4014	journal	July 2014
High‐voltage bulk photovoltaic effect and the photorefractive process in LiNbO ₃ Glass, A. M.; von der Linde, D.; Negran, T. J. Applied Physics Letters, Vol. 25, Issue 4 https://doi.org/10.1063/1.1655453	journal	August 1974
Optimized pseudopotentials Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.1227	journal	January 1990
Designed nonlocal pseudopotentials for enhanced transferability Ramer, Nicholas J.; Rappe, Andrew M. Physical Review B, Vol. 59, Issue 19 https://doi.org/10.1103/PhysRevB.59.12471	journal	May 1999
Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin–Orbit Coupling and Octahedra Tilting Amat, Anna; Mosconi, Edoardo; Ronca, Enrico Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl5012992	journal	May 2014
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz401532q	journal	August 2013
Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy Poglitsch, A.; Weber, D. The Journal of Chemical Physics, Vol. 87, Issue 11, p. 6373-6378 https://doi.org/10.1063/1.453467	journal	December 1987
The Raman Spectrum of the CH ₃ NH ₃ PbI ₃ Hybrid Perovskite: Interplay of Theory and Experiment Quarti, Claudio; Grancini, Giulia; Mosconi, Edoardo The Journal of Physical Chemistry Letters, Vol. 5, Issue 2 https://doi.org/10.1021/jz402589q	journal	December 2013
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500390f	journal	April 2014
Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles Brivio, Federico; Walker, Alison B.; Walsh, Aron APL Materials, Vol. 1, Issue 4 https://doi.org/10.1063/1.4824147	journal	October 2013
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH ₃ NH ₃ PbI ₃ Wang, Yun; Gould, Tim; Dobson, John F. Phys. Chem. Chem. Phys., Vol. 16, Issue 4 https://doi.org/10.1039/C3CP54479F	journal	January 2014
Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications Baikie, Tom; Fang, Yanan; Kadro, Jeannette M. Journal of Materials Chemistry A, Vol. 1, Issue 18 https://doi.org/10.1039/c3ta10518k	journal	January 2013
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications Mosconi, Edoardo; Amat, Anna; Nazeeruddin, Md. K. The Journal of Physical Chemistry C, Vol. 117, Issue 27 https://doi.org/10.1021/jp4048659	journal	July 2013
Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations Egger, David A.; Kronik, Leeor The Journal of Physical Chemistry Letters, Vol. 5, Issue 15 https://doi.org/10.1021/jz5012934	journal	July 2014
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
Elusive Presence of Chloride in Mixed Halide Perovskite Solar Cells Colella, Silvia; Mosconi, Edoardo; Pellegrino, Giovanna The Journal of Physical Chemistry Letters, Vol. 5, Issue 20 https://doi.org/10.1021/jz501869f	journal	September 2014
Hybrid Improper Ferroelectricity in a Multiferroic and Magnetoelectric Metal-Organic Framework Stroppa, A.; Barone, P.; Jain, P. Advanced Materials, Vol. 25, Issue 16 https://doi.org/10.1002/adma.201204738	journal	February 2013

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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
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Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells Park, Nam‐Gyu Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201903106	journal	April 2020
Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH ₃ NH ₃ PbI ₃ Martynow, Miłosz; Głowienka, Damian; Szmytkowski, Jędrzej ChemPhysChem, Vol. 20, Issue 23 https://doi.org/10.1002/cphc.201900824	journal	October 2019
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties Brenner, Thomas M.; Egger, David A.; Kronik, Leeor Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.7	journal	January 2016
Design principles for shift current photovoltaics Cook, Ashley M.; M. Fregoso, Benjamin; de Juan, Fernando Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14176	journal	January 2017
Shift current bulk photovoltaic effect in polar materials—hybrid and oxide perovskites and beyond Tan, Liang Z.; Zheng, Fan; Young, Steve M. npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.26	journal	August 2016
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
Colossal mid-infrared bulk photovoltaic effect in a type-I Weyl semimetal Osterhoudt, Gavin B.; Diebel, Laura K.; Gray, Mason J. Nature Materials, Vol. 18, Issue 5 https://doi.org/10.1038/s41563-019-0297-4	journal	March 2019
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36 MATERIALS SCIENCE
14 SOLAR ENERGY
bulk photovoltaic effect
hybrid perovskites
hybrid halide perovskite
shift current
polarization
molecular orientation
chlorine substitution
electrical conductivity
molecular properties
molecular structure
photovoltaics

Title: First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI3–xClx

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Cited By (39)

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Title: First-Principles Calculation of the Bulk Photovoltaic Effect in CH₃NH₃PbI₃ and CH₃NH₃PbI_3–xCl_x