Chemical passivation of methylammonium fragments eliminates traps, extends charge lifetimes, and restores structural stability of CH3NH3PbI3 perovskite

Zhao, Xi; Fang, Wei-Hai; Long, Run; Prezhdo, Oleg V.

doi:10.1007/s12274-021-4054-z

Chemical passivation of methylammonium fragments eliminates traps, extends charge lifetimes, and restores structural stability of CH3NH3PbI3 perovskite

Journal Article · 28 December 2021 · Nano Research

DOI:https://doi.org/10.1007/s12274-021-4054-z· OSTI ID:1976751

Zhao, Xi; Fang, Wei-Hai; Long, Run; Prezhdo, Oleg V.

Not provided.

Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014429

OSTI ID:: 1976751

Journal Information:: Nano Research, Vol. 15, Issue 5; ISSN 1998-0124

Publisher:: Springer

Country of Publication:: United States

Language:: English

References (67)

Pressure-induced dramatic changes in organic–inorganic halide perovskites Lü, Xujie; Yang, Wenge; Jia, Quanxi Chemical Science, Vol. 8, Issue 10 https://doi.org/10.1039/C7SC01845B	journal	January 2017
Dual nature of the excited state in organic–inorganic lead halide perovskites Stamplecoskie, Kevin G.; Manser, Joseph S.; Kamat, Prashant V. Energy & Environmental Science, Vol. 8, Issue 1 https://doi.org/10.1039/C4EE02988G	journal	January 2015
High-performance photovoltaic perovskite layers fabricated through intramolecular exchange Yang, W. S.; Noh, J. H.; Jeon, N. J. Science, Vol. 348, Issue 6240 https://doi.org/10.1126/science.aaa9272	journal	May 2015
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
Carrier Diffusion Lengths of over 500 nm in Lead-Free Perovskite CH ₃ NH ₃ SnI ₃ Films Ma, Lin; Hao, Feng; Stoumpos, Constantinos C. Journal of the American Chemical Society, Vol. 138, Issue 44 https://doi.org/10.1021/jacs.6b09257	journal	October 2016
Long-Distance Charge Carrier Funneling in Perovskite Nanowires Enabled by Built-in Halide Gradient Tian, Wenming; Leng, Jing; Zhao, Chunyi Journal of the American Chemical Society, Vol. 139, Issue 2 https://doi.org/10.1021/jacs.6b10512	journal	January 2017
High-performance planar heterojunction perovskite solar cells: Preserving long charge carrier diffusion lengths and interfacial engineering Bai, Sai; Wu, Zhongwei; Wu, Xiaojing Nano Research, Vol. 7, Issue 12 https://doi.org/10.1007/s12274-014-0534-8	journal	August 2014
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 light harvesting from flexible perovskite solar cells under indoor white light-emitting diode illumination Lucarelli, Giulia; Di Giacomo, Francesco; Zardetto, Valerio Nano Research, Vol. 10, Issue 6 https://doi.org/10.1007/s12274-016-1402-5	journal	February 2017
Green light-emitting diodes based on hybrid perovskite films with mixed cesium and methylammonium cations Si, Junjie; Liu, Yang; Wang, Nana Nano Research, Vol. 10, Issue 4 https://doi.org/10.1007/s12274-017-1432-7	journal	February 2017
The achievement of red upconversion lasing for highly stable perovskite nanocrystal glasses with the assistance of anion modulation Jin, Mengfeifei; Gao, Wei; Liang, Xiaojuan Nano Research, Vol. 14, Issue 8 https://doi.org/10.1007/s12274-021-3364-5	journal	February 2021
High-performance UV–vis photodetectors based on electrospun ZnO nanofiber-solution processed perovskite hybrid structures Cao, Fengren; Tian, Wei; Gu, Bangkai Nano Research, Vol. 10, Issue 7 https://doi.org/10.1007/s12274-016-1413-2	journal	March 2017
Novel perovskite/TiO2/Si trilayer heterojunctions for high-performance self-powered ultraviolet-visible-near infrared (UV-Vis-NIR) photodetectors Cao, Fengren; Liao, Qingliang; Deng, Kaimo Nano Research, Vol. 11, Issue 3 https://doi.org/10.1007/s12274-017-1790-1	journal	February 2018
Temperature dependence of pyro-phototronic effect on self-powered ZnO/perovskite heterostructured photodetectors Peng, Wenbo; Yu, Ruomeng; Wang, Xingfu Nano Research, Vol. 9, Issue 12 https://doi.org/10.1007/s12274-016-1240-5	journal	September 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
Molecular Engineering of Copper Phthalocyanines: A Strategy in Developing Dopant-Free Hole-Transporting Materials for Efficient and Ambient-Stable Perovskite Solar Cells Jiang, Xiaoqing; Wang, Dongping; Yu, Ze Advanced Energy Materials, Vol. 9, Issue 4 https://doi.org/10.1002/aenm.201803287	journal	December 2018
Intrinsic Thermal Instability of Methylammonium Lead Trihalide Perovskite Conings, Bert; Drijkoningen, Jeroen; Gauquelin, Nicolas Advanced Energy Materials, Vol. 5, Issue 15 https://doi.org/10.1002/aenm.201500477	journal	June 2015
Temperature- and Component-Dependent Degradation of Perovskite Photovoltaic Materials under Concentrated Sunlight Misra, Ravi K.; Aharon, Sigalit; Li, Baili The Journal of Physical Chemistry Letters, Vol. 6, Issue 3 https://doi.org/10.1021/jz502642b	journal	January 2015
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
Overcoming ultraviolet light instability of sensitized TiO2 with meso-superstructured organometal tri-halide perovskite solar cells Leijtens, Tomas; Eperon, Giles E.; Pathak, Sandeep Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3885	journal	December 2013
Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces Ambrosio, Francesco; Mosconi, Edoardo; Alasmari, Ahmed A. Chemistry of Materials, Vol. 32, Issue 16 https://doi.org/10.1021/acs.chemmater.0c02005	journal	July 2020
Formation of Surface Defects Dominates Ion Migration in Lead-Halide Perovskites Meggiolaro, Daniele; Mosconi, Edoardo; De Angelis, Filippo ACS Energy Letters, Vol. 4, Issue 3 https://doi.org/10.1021/acsenergylett.9b00247	journal	February 2019
Symmetry Breaking at MAPbI ₃ Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis Wang, Yutong; Fang, Wei-Hai; Long, Run The Journal of Physical Chemistry Letters, Vol. 10, Issue 7 https://doi.org/10.1021/acs.jpclett.9b00763	journal	March 2019
The Interplay Between Lead Vacancy and Water Rationalizes the Puzzle of Charge Carrier Lifetimes in CH ₃ NH ₃ PbI ₃ : Time‐Domain Ab Initio Analysis Qiao, Lu; Fang, Wei‐Hai; Long, Run Angewandte Chemie International Edition, Vol. 59, Issue 32 https://doi.org/10.1002/anie.202004192	journal	June 2020
Light-Induced Anion Phase Segregation in Mixed Halide Perovskites Brennan, Michael C.; Draguta, Sergiu; Kamat, Prashant V. ACS Energy Letters, Vol. 3, Issue 1 https://doi.org/10.1021/acsenergylett.7b01151	journal	November 2017
Photoinduced Anion Segregation in Mixed Halide Perovskites Brennan, Michael C.; Ruth, Anthony; Kamat, Prashant V. Trends in Chemistry, Vol. 2, Issue 4 https://doi.org/10.1016/j.trechm.2020.01.010	journal	April 2020
How Interplay between Photo and Thermal Activation Dictates Halide Ion Segregation in Mixed Halide Perovskites Elmelund, Tor; Seger, Brian; Kuno, Masaru ACS Energy Letters, Vol. 5, Issue 1 https://doi.org/10.1021/acsenergylett.9b02265	journal	November 2019
Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in hybrid lead-iodide perovskites Delugas, Pietro; Filippetti, Alessio; Mattoni, Alessandro Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045301	journal	July 2015
Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites Zhang, Xie; Shen, Jimmy-Xuan; Turiansky, Mark E. Nature Materials, Vol. 20, Issue 7 https://doi.org/10.1038/s41563-021-00986-5	journal	April 2021
Decoherence-induced surface hopping Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757100	journal	December 2012
Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping Fischer, Sean A.; Habenicht, Bradley F.; Madrid, Angeline B. The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3526297	journal	January 2011
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.163001	journal	October 2005
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation Akimov, Alexey V.; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 4, Issue 22 https://doi.org/10.1021/jz402035z	journal	November 2013
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis Zhang, Zhaosheng; Fang, Wei-Hai; Tokina, Marina V. Nano Letters, Vol. 18, Issue 4 https://doi.org/10.1021/acs.nanolett.8b00035	journal	March 2018
Two-Dimensional Perovskite Capping Layer Simultaneously Improves the Charge Carriers’ Lifetime and Stability of MAPbI ₃ Perovskite: A Time-Domain Ab Initio Study He, Jinlu; Fang, Wei-Hai; Long, Run The Journal of Physical Chemistry Letters, Vol. 11, Issue 13 https://doi.org/10.1021/acs.jpclett.0c01463	journal	June 2020
Superoxide/Peroxide Chemistry Extends Charge Carriers’ Lifetime but Undermines Chemical Stability of CH ₃ NH ₃ PbI ₃ Exposed to Oxygen: Time-Domain ab Initio Analysis He, Jinlu; Fang, Wei-Hai; Long, Run Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.8b13392	journal	March 2019
Charge Localization Induced by Nanopore Defects in Monolayer Black Phosphorus for Suppressing Nonradiative Electron-Hole Recombination through Time-Domain Simulation Lu, Haoran; Wei, Yaqing; Long, Run Acta Physico Chimica Sinica, Vol. 0, Issue 0 https://doi.org/10.3866/PKU.WHXB202006064	journal	January 2020
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective Qiao, Lu; Fang, Wei-Hai; Long, Run The Journal of Physical Chemistry Letters, Vol. 11, Issue 17 https://doi.org/10.1021/acs.jpclett.0c01687	journal	July 2020
Charge localization control of electron–hole recombination in multilayer two-dimensional Dion–Jacobson hybrid perovskites Shi, Ran; Zhang, Zhaosheng; Fang, Wei-Hai Journal of Materials Chemistry A, Vol. 8, Issue 18 https://doi.org/10.1039/D0TA01944E	journal	January 2020
Anomalous Temperature-Dependent Charge Recombination in CH ₃ NH ₃ PbI ₃ Perovskite: Key Roles of Charge Localization and Thermal Effect Wang, Yutong; Long, Run ACS Applied Materials & Interfaces, Vol. 11, Issue 35 https://doi.org/10.1021/acsami.9b12478	journal	August 2019
Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites Li, Wei; She, Yalan; Vasenko, Andrey S. Nanoscale, Vol. 13, Issue 23 https://doi.org/10.1039/D1NR01990B	journal	January 2021
Edge Influence on Charge Carrier Localization and Lifetime in CH ₃ NH ₃ PbBr ₃ Perovskite: Ab Initio Quantum Dynamics Simulation Shi, Ran; Vasenko, Andrey S.; Long, Run The Journal of Physical Chemistry Letters, Vol. 11, Issue 21 https://doi.org/10.1021/acs.jpclett.0c02800	journal	October 2020
Covalent Linking Greatly Enhances Photoinduced Electron Transfer in Fullerene-Quantum Dot Nanocomposites: Time-Domain Ab Initio Study Chaban, Vitaly V.; Prezhdo, Victor V.; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 4, Issue 1 https://doi.org/10.1021/jz301878y	journal	December 2012
Charge Separation and Recombination in Two-Dimensional MoS ₂ /WS ₂ : Time-Domain ab Initio Modeling Li, Linqiu; Long, Run; Prezhdo, Oleg V. Chemistry of Materials, Vol. 29, Issue 6 https://doi.org/10.1021/acs.chemmater.6b03727	journal	November 2016
Control of Charge Carriers Trapping and Relaxation in Hematite by Oxygen Vacancy Charge: Ab Initio Non-adiabatic Molecular Dynamics Zhou, Zhaohui; Liu, Jin; Long, Run Journal of the American Chemical Society, Vol. 139, Issue 19 https://doi.org/10.1021/jacs.7b02121	journal	May 2017
What Makes the Photocatalytic CO ₂ Reduction on N-Doped Ta ₂ O ₅ Efficient: Insights from Nonadiabatic Molecular Dynamics Akimov, Alexey V.; Asahi, Ryoji; Jinnouchi, Ryosuke Journal of the American Chemical Society, Vol. 137, Issue 35 https://doi.org/10.1021/jacs.5b07454	journal	August 2015
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
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
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
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials Chu, Weibin; Prezhdo, Oleg V. The Journal of Physical Chemistry Letters, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jpclett.0c03853	journal	March 2021
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials Chu, Weibin; Zheng, Qijing; Akimov, Alexey V. The Journal of Physical Chemistry Letters, Vol. 11, Issue 23 https://doi.org/10.1021/acs.jpclett.0c03080	journal	November 2020
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400934c	journal	January 2014
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems Akimov, Alexey V.; Prezhdo, Oleg V. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400641n	journal	October 2013
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
Optical Properties of Photovoltaic Organic–Inorganic Lead Halide Perovskites Green, Martin A.; Jiang, Yajie; Soufiani, Arman Mahboubi The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b01865	journal	November 2015
Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites Leguy, Aurélien M. A.; Goñi, Alejandro R.; Frost, Jarvist M. Physical Chemistry Chemical Physics, Vol. 18, Issue 39 https://doi.org/10.1039/C6CP03474H	journal	January 2016
Advanced Raman Spectroscopy of Methylammonium Lead Iodide: Development of a Non-destructive Characterisation Methodology Pistor, Paul; Ruiz, Alejandro; Cabot, Andreu Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep35973	journal	October 2016
Raman Spectrum of the Organic–Inorganic Halide Perovskite CH ₃ NH ₃ PbI ₃ from First Principles and High-Resolution Low-Temperature Raman Measurements Pérez-Osorio, Miguel A.; Lin, Qianqian; Phillips, Richard T. The Journal of Physical Chemistry C, Vol. 122, Issue 38 https://doi.org/10.1021/acs.jpcc.8b04669	journal	August 2018
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots Kilina, Svetlana V.; Neukirch, Amanda J.; Habenicht, Bradley F. Physical Review Letters, Vol. 110, Issue 18 https://doi.org/10.1103/PhysRevLett.110.180404	journal	May 2013
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations Prezhdo, Oleg V.; Rossky, Peter J. The Journal of Chemical Physics, Vol. 107, Issue 15 https://doi.org/10.1063/1.474312	journal	October 1997
Phonon-induced pure-dephasing of luminescence, multiple exciton generation, and fission in silicon clusters Liu, Jin; Neukirch, Amanda J.; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 139, Issue 16 https://doi.org/10.1063/1.4825401	journal	October 2013
Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width Habenicht, Bradley F.; Prezhdo, Oleg V. Journal of the American Chemical Society, Vol. 134, Issue 38 https://doi.org/10.1021/ja305685v	journal	September 2012
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
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
Unravelling the mechanism of photoinduced charge transfer processes in lead iodide perovskite solar cells Marchioro, Arianna; Teuscher, Joël; Friedrich, Dennis Nature Photonics, Vol. 8, Issue 3 https://doi.org/10.1038/nphoton.2013.374	journal	January 2014
Charge carrier dynamics of methylammonium lead iodide: from PbI ₂ -rich to low-dimensional broadly emitting perovskites Klein, Johannes R.; Flender, Oliver; Scholz, Mirko Physical Chemistry Chemical Physics, Vol. 18, Issue 16 https://doi.org/10.1039/C5CP07167D	journal	January 2016

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