Bioinspired stability enhancement in deuterium-substituted organic–inorganic hybrid perovskite solar cells

Tong, Jinhui; Li, Xun; Wang, Jianxin; He, Haiying; Xu, Tao; Zhu, Kai; Kafafi, ed., Zakya

doi:10.1093/pnasnexus/pgad160

Title: Bioinspired stability enhancement in deuterium-substituted organic–inorganic hybrid perovskite solar cells

Journal Article · 15 May 2023 · PNAS Nexus

DOI: https://doi.org/10.1093/pnasnexus/pgad160 · OSTI ID:1975557

Tong, Jinhui;

; Wang, Jianxin;

;

; Zhu, Kai; Kafafi, ed., Zakya

Abstract In hybrid perovskite solar cells (PSCs), the reaction of hydrogens (H) located in the amino group of the organic A-site cations with their neighboring halides plays a central role in degradation. Inspired by the retarded biological activities of cells in heavy water, we replaced the light H atom with its abundant, twice-as-heavy, nonradioactive isotope, deuterium (D) to hamper the motion of H. This D substitution retarded the formation kinetics of the detrimental H halides in Pb-based PSCs, as well as the H bond-mediated oxidation of Sn2+ in Sn–Pb-based narrow-bandgap PSCs, evidenced by accelerated stability studies. A computational study indicated that the zero point energy of D-based formamidinium (FA) is lower than that of pristine FA. In addition, the smaller increase in entropy in D-based FA than in pristine FA accounts for the increased formation free energy of the Sn2+ vacancies, which leads to the retarded oxidation kinetics of Sn2+. In this study, we show that substituting active H with D in organic cations is an effective way to enhance the stability of PSCs without sacrificing photovoltaic (PV) performance. This approach is also adaptable to other stabilizing methods.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1975557

Report Number(s):: NREL/JA-5900-86171; pgad160

Journal Information:: PNAS Nexus, Journal Name: PNAS Nexus Journal Issue: 5 Vol. 2; ISSN 2752-6542

Publisher:: Oxford University PressCopyright Statement

Country of Publication:: United States

Language:: English

References (46)

Organic Cation-Dependent Degradation Mechanism of Organotin Halide Perovskites Wang, Feng; Ma, Jiale; Xie, Fangyan Advanced Functional Materials, Vol. 26, Issue 20 https://doi.org/10.1002/adfm.201505127	journal	March 2016
Unraveling the Light-Induced Degradation Mechanisms of CH ₃ NH ₃ PbI ₃ Perovskite Films Nickel, Norbert H.; Lang, Felix; Brus, Victor V. Advanced Electronic Materials, Vol. 3, Issue 12 https://doi.org/10.1002/aelm.201700158	journal	November 2017
Mechanisms and Suppression of Photoinduced Degradation in Perovskite Solar Cells Wei, Jing; Wang, Qiuwen; Huo, Jiangding Advanced Energy Materials, Vol. 11, Issue 3 https://doi.org/10.1002/aenm.202002326	journal	November 2020
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Dipole moment and polarizability differences between NH3 and ND3 Halevi, E. A.; Haran, E. N.; Ravid, B. Chemical Physics Letters, Vol. 1, Issue 10 https://doi.org/10.1016/0009-2614(67)85079-6	journal	December 1967
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates Fan, Zheng; Xiao, Hai; Wang, Yiliu Joule, Vol. 1, Issue 3 https://doi.org/10.1016/j.joule.2017.08.005	journal	November 2017
Recent progress in inorganic tin perovskite solar cells Zhang, Miaomiao; Zhang, Zhiguo; Cao, Honghao Materials Today Energy, Vol. 23 https://doi.org/10.1016/j.mtener.2021.100891	journal	January 2022
Effect of temperature on light induced degradation in methylammonium lead iodide perovskite thin films and solar cells Abdelmageed, Ghada; Mackeen, Cameron; Hellier, Kaitlin Solar Energy Materials and Solar Cells, Vol. 174 https://doi.org/10.1016/j.solmat.2017.09.053	journal	January 2018
Understanding Degradation Mechanisms and Improving Stability of Perovskite Photovoltaics Boyd, Caleb C.; Cheacharoen, Rongrong; Leijtens, Tomas Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00336	journal	November 2018
First-Principles Study on the Oxygen–Light-Induced Iodide Vacancy Formation in FASnI ₃ Perovskite Li, Zhengxiang; Ji, Jing; Zhang, Cunjin The Journal of Physical Chemistry C, Vol. 124, Issue 26 https://doi.org/10.1021/acs.jpcc.0c01252	journal	June 2020
A-Site Effect on the Oxidation Process of Sn-Halide Perovskite: First-Principles Calculations Kim, Eun Ho; Lee, June Ho; Kim, Seong Hun The Journal of Physical Chemistry Letters, Vol. 12, Issue 39 https://doi.org/10.1021/acs.jpclett.1c03033	journal	September 2021
Cubic Perovskite Structure of Black Formamidinium Lead Iodide, α-[HC(NH ₂ ) ₂ ]PbI ₃ , at 298 K Weller, Mark T.; Weber, Oliver J.; Frost, Jarvist M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 16 https://doi.org/10.1021/acs.jpclett.5b01432	journal	July 2015
Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites Bakulin, Artem A.; Selig, Oleg; Bakker, Huib J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 18 https://doi.org/10.1021/acs.jpclett.5b01555	journal	August 2015
Electron–Rotor Interaction in Organic–Inorganic Lead Iodide Perovskites Discovered by Isotope Effects Gong, Jue; Yang, Mengjin; Ma, Xiangchao The Journal of Physical Chemistry Letters, Vol. 7, Issue 15 https://doi.org/10.1021/acs.jpclett.6b01199	journal	July 2016
How Strong Is the Hydrogen Bond in Hybrid Perovskites? Svane, Katrine L.; Forse, Alexander C.; Grey, Clare P. The Journal of Physical Chemistry Letters, Vol. 8, Issue 24 https://doi.org/10.1021/acs.jpclett.7b03106	journal	December 2017
Investigating the Role of the Organic Cation in Formamidinium Lead Iodide Perovskite Using Ultrafast Spectroscopy Taylor, Victoria C. A.; Tiwari, Devendra; Duchi, Marta The Journal of Physical Chemistry Letters, Vol. 9, Issue 4 https://doi.org/10.1021/acs.jpclett.7b03296	journal	February 2018
Incorporating Large A Cations into Lead Iodide Perovskite Cages: Relaxed Goldschmidt Tolerance Factor and Impact on Exciton–Phonon Interaction Fu, Yongping; Hautzinger, Matthew P.; Luo, Ziyu ACS Central Science, Vol. 5, Issue 8 https://doi.org/10.1021/acscentsci.9b00367	journal	July 2019
Mechanism of Tin Oxidation and Stabilization by Lead Substitution in Tin Halide Perovskites Leijtens, Tomas; Prasanna, Rohit; Gold-Parker, Aryeh ACS Energy Letters, Vol. 2, Issue 9 https://doi.org/10.1021/acsenergylett.7b00636	journal	August 2017
Mutations in a Single Signaling Pathway Allow Cell Growth in Heavy Water Kampmeyer, Caroline; Johansen, Jens V.; Holmberg, Christian ACS Synthetic Biology, Vol. 9, Issue 4 https://doi.org/10.1021/acssynbio.9b00376	journal	March 2020
Relative Stability of Hydrogen and Deuterium Bonds Scheiner, Steve; Čuma, Martin Journal of the American Chemical Society, Vol. 118, Issue 6 https://doi.org/10.1021/ja9530376	journal	January 1996
Water-Accelerated Photooxidation of CH₃NH₃PbI₃ Perovskite Siegler, Timothy D.; Dunlap-Shohl, Wiley A.; Meng, Yuhuan Journal of the American Chemical Society, Vol. 144, Issue 12 https://doi.org/10.1021/jacs.2c00391	journal	March 2022
Competition between N−H and N−D Bond Cleavage in the Photodissociation of NH₂D and ND₂H Reid, Jonathan P.; Loomis, Richard A.; Leone, Stephen R. The Journal of Physical Chemistry A, Vol. 104, Issue 45 https://doi.org/10.1021/jp001065r	journal	June 2000
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies Irikura, Karl K.; Johnson, Russell D.; Kacker, Raghu N. The Journal of Physical Chemistry A, Vol. 109, Issue 37 https://doi.org/10.1021/jp052793n	journal	September 2005
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
Fast oxygen diffusion and iodide defects mediate oxygen-induced degradation of perovskite solar cells Aristidou, Nicholas; Eames, Christopher; Sanchez-Molina, Irene Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15218	journal	May 2017
Accelerated degradation of methylammonium lead iodide perovskites induced by exposure to iodine vapour Wang, Shenghao; Jiang, Yan; Juarez-Perez, Emilio J. Nature Energy, Vol. 2, Issue 1 https://doi.org/10.1038/nenergy.2016.195	journal	December 2016
Degradation mechanism of hybrid tin-based perovskite solar cells and the critical role of tin (IV) iodide Lanzetta, Luis; Webb, Thomas; Zibouche, Nourdine Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22864-z	journal	May 2021
Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures Khenkin, Mark V.; Katz, Eugene A.; Abate, Antonio Nature Energy, Vol. 5, Issue 1 https://doi.org/10.1038/s41560-019-0529-5	journal	January 2020
Study on the stability of CH ₃ NH ₃ PbI ₃ films and the effect of post-modification by aluminum oxide in all-solid-state hybrid solar cells Niu, Guangda; Li, Wenzhe; Meng, Fanqi J. Mater. Chem. A, Vol. 2, Issue 3 https://doi.org/10.1039/C3TA13606J	journal	January 2014
Improvement of the humidity stability of organic–inorganic perovskite solar cells using ultrathin Al₂O₃ layers prepared by atomic layer deposition Dong, Xu; Fang, Xiang; Lv, Minghang Journal of Materials Chemistry A, Vol. 3, Issue 10, p. 5360-5367 https://doi.org/10.1039/C4TA06128D	journal	January 2015
Photo-oxidative degradation of methylammonium lead iodide perovskite: mechanism and protection Ouyang, Yixin; Li, Yajuan; Zhu, Pengchen Journal of Materials Chemistry A, Vol. 7, Issue 5 https://doi.org/10.1039/C8TA12193A	journal	January 2019
Amine additive reactions induced by the soft Lewis acidity of Pb ²⁺ in halide perovskites. Part I: evidence for Pb–alkylamide formation Kerner, Ross A.; Schloemer, Tracy H.; Schulz, Philip Journal of Materials Chemistry C, Vol. 7, Issue 18 https://doi.org/10.1039/C8TC04871A	journal	January 2019
Polarity differences between deuterated and normal molecules Halevi, E. A. Transactions of the Faraday Society, Vol. 54 https://doi.org/10.1039/tf9585401441	journal	January 1958
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Evaluation of Deuterium Isotope Effects in Normal-Phase LC-MS-MS Separations Using a Molecular Modeling Approach Iyer, S. S.; Zhang, Z. -P.; Kellogg, G. E. Journal of Chromatographic Science, Vol. 42, Issue 7 https://doi.org/10.1093/chromsci/42.7.383	journal	August 2004
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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
A Eu ³⁺ -Eu ²⁺ ion redox shuttle imparts operational durability to Pb-I perovskite solar cells Wang, Ligang; Zhou, Huanping; Hu, Junnan Science, Vol. 363, Issue 6424 https://doi.org/10.1126/science.aau5701	journal	January 2019
Carrier lifetimes of >1 μs in Sn-Pb perovskites enable efficient all-perovskite tandem solar cells Tong, Jinhui; Song, Zhaoning; Kim, Dong Hoe Science, Vol. 364, Issue 6439 https://doi.org/10.1126/science.aav7911	journal	April 2019
Damp heat–stable perovskite solar cells with tailored-dimensionality 2D/3D heterojunctions Azmi, Randi; Ugur, Esma; Seitkhan, Akmaral Science, Vol. 376, Issue 6588 https://doi.org/10.1126/science.abm5784	journal	April 2022

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Related Subjects

14 SOLAR ENERGY
degradation
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hybrid perovskite
kinetics
solar cells
stability

Title: Bioinspired stability enhancement in deuterium-substituted organic–inorganic hybrid perovskite solar cells

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