Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability

Liu, Gang; Kong, Lingping; Gong, Jue; Yang, Wenge; Mao, Ho-kwang; Hu, Qingyang; Liu, Zhenxian; Schaller, Richard D.; Zhang, Dongzhou; Xu, Tao

doi:10.1002/adfm.201604208

Title: Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability

Journal Article · Mon Dec 05 00:00:00 EST 2016 · Advanced Functional Materials

DOI:https://doi.org/10.1002/adfm.201604208· OSTI ID:1409585

Liu, Gang ^[1]; Kong, Lingping ^[1]; Gong, Jue ^[2]; Yang, Wenge ^[1]; Mao, Ho-kwang ^[1]; Hu, Qingyang ^[3]; Liu, Zhenxian ^[3]; Schaller, Richard D. ^[4]; Zhang, Dongzhou ^[5]; Xu, Tao ^[2]

Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 China; Geophysical Laboratory, Carnegie Institution of Washington, Washington DC 20015 USA
Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb IL 60115 USA
Geophysical Laboratory, Carnegie Institution of Washington, Washington DC 20015 USA
Center for Nanoscale Materials, Argonne National Laboratory, Argonne IL 60439 USA
Hawai'i Institute of Geophysics and Planetology, School of Ocean and Earth Science and Technology, University of Hawai'i at Manoa, Honolulu HI 96822 USA

Bond length and bond angle exhibited by valence electrons is essential to the core of chemistry. Using lead-based organic–inorganic perovskite compounds as an exploratory platform, it is demonstrated that the modulation of valence electrons by compression can lead to discovery of new properties of known compounds. Yet, despite its unprecedented progress, further efficiency boost of lead-based organic–inorganic perovskite solar cells is hampered by their wider bandgap than the optimum value according to the Shockley–Queisser limit. By modulating the valence electron wavefunction with modest hydraulic pressure up to 2.1 GPa, the optimized bandgap for single-junction solar cells in lead-based perovskites, for the first time, is achieved by narrowing the bandgap of formamidinium lead triiodide (HC(NH2)2PbI3) from 1.489 to 1.337 eV. Strikingly, such bandgap narrowing is partially retained after the release of pressure to ambient, and the bandgap narrowing is also accompanied with double-prolonged carrier lifetime. With First-principles simulation, this work opens a new dimension in basic chemical understanding of structural photonics and electronics and paves an alternative pathway toward better photovoltaic materials-by-design.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0012704

OSTI ID:: 1409585

Report Number(s):: BNL-114637-2017-JA¿¿¿

Journal Information:: Advanced Functional Materials, Vol. 27, Issue 3; ISSN 1616-301X

Publisher:: Wiley

Country of Publication:: United States

Language:: English

References (52)

The laser micro-machining system for diamond anvil cell experiments and general precision machining applications at the High Pressure Collaborative Access Team Hrubiak, Rostislav; Sinogeikin, Stanislav; Rod, Eric Review of Scientific Instruments, Vol. 86, Issue 7 https://doi.org/10.1063/1.4926889	journal	July 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Flexible high power-per-weight perovskite solar cells with chromium oxide–metal contacts for improved stability in air Kaltenbrunner, Martin; Adam, Getachew; Głowacki, Eric Daniel Nature Materials, Vol. 14, Issue 10 https://doi.org/10.1038/nmat4388	journal	August 2015
The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors Stoumpos, Constantinos C.; Kanatzidis, Mercouri G. Accounts of Chemical Research, Vol. 48, Issue 10 https://doi.org/10.1021/acs.accounts.5b00229	journal	September 2015
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
High-Efficiency Perovskite Solar Cells Based on the Black Polymorph of HC(NH ₂ ) ₂ PbI ₃ Lee, Jin-Wook; Seol, Dong-Jin; Cho, An-Na Advanced Materials, Vol. 26, Issue 29 https://doi.org/10.1002/adma.201401137	journal	June 2014
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
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
Retrograde solubility of formamidinium and methylammonium lead halide perovskites enabling rapid single crystal growth Saidaminov, Makhsud I.; Abdelhady, Ahmed L.; Maculan, Giacomo Chemical Communications, Vol. 51, Issue 100 https://doi.org/10.1039/C5CC06916E	journal	January 2015
Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals Shi, D.; Adinolfi, V.; Comin, R. Science, Vol. 347, Issue 6221 https://doi.org/10.1126/science.aaa2725	journal	January 2015
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051 https://doi.org/10.1021/ja809598r	journal	May 2009
Efficient and stable large-area perovskite solar cells with inorganic charge extraction layers Chen, W.; Wu, Y.; Yue, Y. Science, Vol. 350, Issue 6263 https://doi.org/10.1126/science.aad1015	journal	October 2015
The large volume press facility at ID06 beamline of the European synchrotron radiation facility as a High Pressure-High Temperature deformation apparatus Guignard, Jeremy; Crichton, Wilson A. Review of Scientific Instruments, Vol. 86, Issue 8 https://doi.org/10.1063/1.4928151	journal	August 2015
Growth of CH3NH3PbI3 cuboids with controlled size for high-efficiency perovskite solar cells Im, Jeong-Hyeok; Jang, In-Hyuk; Pellet, Norman Nature Nanotechnology, Vol. 9, Issue 11 https://doi.org/10.1038/nnano.2014.181	journal	August 2014
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties Jaffe, Adam; Lin, Yu; Beavers, Christine M. ACS Central Science, Vol. 2, Issue 4 https://doi.org/10.1021/acscentsci.6b00055	journal	April 2016
Atomically thin two-dimensional organic-inorganic hybrid perovskites Dou, L.; Wong, A. B.; Yu, Y. Science, Vol. 349, Issue 6255 https://doi.org/10.1126/science.aac7660	journal	September 2015
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
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
The large-volume high-pressure facility at GSECARS: A “Swiss-army-knife” approach to synchrotron-based experimental studies Wang, Yanbin; Rivers, Mark; Sutton, Steve Physics of the Earth and Planetary Interiors, Vol. 174, Issue 1-4 https://doi.org/10.1016/j.pepi.2008.06.017	journal	May 2009
Separating multiple excitons Nozik, Arthur J. Nature Photonics, Vol. 6, Issue 5 https://doi.org/10.1038/nphoton.2012.78	journal	May 2012
Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites Kong, Lingping; Liu, Gang; Gong, Jue Proceedings of the National Academy of Sciences, Vol. 113, Issue 32 https://doi.org/10.1073/pnas.1609030113	journal	July 2016
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
Halide perovskite materials for solar cells: a theoretical review Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo Journal of Materials Chemistry A, Vol. 3, Issue 17 https://doi.org/10.1039/C4TA05033A	journal	January 2015
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains Nie, W.; Tsai, H.; Asadpour, R. Science, Vol. 347, Issue 6221, p. 522-525 https://doi.org/10.1126/science.aaa0472	journal	January 2015
Pressure-Induced Phase Transformation, Reversible Amorphization, and Anomalous Visible Light Response in Organolead Bromide Perovskite Wang, Yonggang; Lü, Xujie; Yang, Wenge Journal of the American Chemical Society, Vol. 137, Issue 34 https://doi.org/10.1021/jacs.5b06346	journal	August 2015
High-pressure behavior of methylammonium lead iodide (MAPbI ₃ ) hybrid perovskite Capitani, Francesco; Marini, Carlo; Caramazza, Simone Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948577	journal	May 2016
Pressure-Induced Conductivity and Yellow-to-Black Piezochromism in a Layered Cu–Cl Hybrid Perovskite Jaffe, Adam; Lin, Yu; Mao, Wendy L. Journal of the American Chemical Society, Vol. 137, Issue 4 https://doi.org/10.1021/ja512396m	journal	January 2015
Determination of crystallite size and lattice distortions through X-ray diffraction line profile analysis: Vorschriften, Methoden und Bemerkungen Delhez, R.; de Keijser, Th. H.; Mittemeijer, E. J. Fresenius' Zeitschrift für analytische Chemie, Vol. 312, Issue 1 https://doi.org/10.1007/BF00482725	journal	January 1982
Growth and Anion Exchange Conversion of CH ₃ NH ₃ PbX ₃ Nanorod Arrays for Light-Emitting Diodes Wong, Andrew Barnabas; Lai, Minliang; Eaton, Samuel Wilson Nano Letters, Vol. 15, Issue 8 https://doi.org/10.1021/acs.nanolett.5b02082	journal	July 2015
Pressure-Induced Structural and Optical Properties of Organometal Halide Perovskite-Based Formamidinium Lead Bromide Wang, Lingrui; Wang, Kai; Zou, Bo The Journal of Physical Chemistry Letters, Vol. 7, Issue 13 https://doi.org/10.1021/acs.jpclett.6b00999	journal	June 2016
Pressure-induced phase transitions and templating effect in three-dimensional organic-inorganic hybrid perovskites Lee, Yongjae; Mitzi, David B.; Barnes, Paris W. Physical Review B, Vol. 68, Issue 2 https://doi.org/10.1103/PhysRevB.68.020103	journal	July 2003
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
NH ₂ CH═NH ₂ PbI ₃ : An Alternative Organolead Iodide Perovskite Sensitizer for Mesoscopic Solar Cells Pang, Shuping; Hu, Hao; Zhang, Jiliang Chemistry of Materials, Vol. 26, Issue 3 https://doi.org/10.1021/cm404006p	journal	January 2014
Formamidinium Lead Halide Perovskite Crystals with Unprecedented Long Carrier Dynamics and Diffusion Length Zhumekenov, Ayan A.; Saidaminov, Makhsud I.; Haque, Md Azimul ACS Energy Letters, Vol. 1, Issue 1 https://doi.org/10.1021/acsenergylett.6b00002	journal	April 2016
Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite Jiang, Shaojie; Fang, Yanan; Li, Ruipeng Angewandte Chemie International Edition, Vol. 55, Issue 22 https://doi.org/10.1002/anie.201601788	journal	April 2016
The efficiency limit of CH ₃ NH ₃ PbI ₃ perovskite solar cells Sha, Wei E. I.; Ren, Xingang; Chen, Luzhou Applied Physics Letters, Vol. 106, Issue 22 https://doi.org/10.1063/1.4922150	journal	June 2015
Red-to-Black Piezochromism in a Compressible Pb–I–SCN Layered Perovskite Umeyama, Daiki; Lin, Yu; Karunadasa, Hemamala I. Chemistry of Materials, Vol. 28, Issue 10 https://doi.org/10.1021/acs.chemmater.6b01147	journal	May 2016
Pressure Response of an Organic−Inorganic Perovskite: Methylammonium Lead Bromide Swainson, I. P.; Tucker, M. G.; Wilson, D. J. Chemistry of Materials, Vol. 19, Issue 10 https://doi.org/10.1021/cm0621601	journal	May 2007
Solution-Phase Synthesis of Cesium Lead Halide Perovskite Nanowires Zhang, Dandan; Eaton, Samuel W.; Yu, Yi Journal of the American Chemical Society, Vol. 137, Issue 29 https://doi.org/10.1021/jacs.5b05404	journal	July 2015
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
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
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
The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3 Lee, June Ho; Lee, Jung-Hoon; Kong, Eui-Hyun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep21687	journal	February 2016
Effect of Structural Phase Transition on Charge-Carrier Lifetimes and Defects in CH ₃ NH ₃ SnI ₃ Perovskite Parrott, Elizabeth S.; Milot, Rebecca L.; Stergiopoulos, Thomas The Journal of Physical Chemistry Letters, Vol. 7, Issue 7 https://doi.org/10.1021/acs.jpclett.6b00322	journal	March 2016
Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies Johnston, Michael B.; Herz, Laura M. Accounts of Chemical Research, Vol. 49, Issue 1 https://doi.org/10.1021/acs.accounts.5b00411	journal	December 2015
Organolead Halide Perovskite Nanocrystals: Branched Capping Ligands Control Crystal Size and Stability Luo, Binbin; Pu, Ying-Chih; Lindley, Sarah A. Angewandte Chemie International Edition, Vol. 55, Issue 31 https://doi.org/10.1002/anie.201602236	journal	June 2016
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
Lead-free solid-state organic–inorganic halide perovskite solar cells Hao, Feng; Stoumpos, Constantinos C.; Cao, Duyen Hanh Nature Photonics, Vol. 8, Issue 6 https://doi.org/10.1038/nphoton.2014.82	journal	May 2014
High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites Wehrenfennig, Christian; Eperon, Giles E.; Johnston, Michael B. Advanced Materials, Vol. 26, Issue 10 https://doi.org/10.1002/adma.201305172	journal	December 2013
Steric engineering of metal-halide perovskites with tunable optical band gaps Filip, Marina R.; Eperon, Giles E.; Snaith, Henry J. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms6757	journal	December 2014
Microstructural parameters from X-ray diffraction peak broadening Ungár, T. Scripta Materialia, Vol. 51, Issue 8 https://doi.org/10.1016/j.scriptamat.2004.05.007	journal	October 2004
Single Crystal Formamidinium Lead Iodide (FAPbI ₃ ): Insight into the Structural, Optical, and Electrical Properties Han, Qifeng; Bae, Sang-Hoon; Sun, Pengyu Advanced Materials, Vol. 28, Issue 11 https://doi.org/10.1002/adma.201505002	journal	January 2016

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