How Hole Injection Accelerates Both Ion Migration and Nonradiative Recombination in Metal Halide Perovskites

Tong, Chuan-Jia; Cai, Xiaoyi; Zhu, An-Yu; Liu, Li-Min; Prezhdo, Oleg V.

doi:10.1021/jacs.2c02148

How Hole Injection Accelerates Both Ion Migration and Nonradiative Recombination in Metal Halide Perovskites

Journal Article · 01 April 2022 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.2c02148· OSTI ID:1978475

^[1]; Cai, Xiaoyi ^[2]; Zhu, An-Yu ^[3]; ^[2]; ^[4]

Hunan Key Laboratory of Nanophotonics and Devices, Hunan Key Laboratory of Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha 410083, China; OSTI
School of Physics, Beihang University, Beijing 100191, China
Hunan Key Laboratory of Nanophotonics and Devices, Hunan Key Laboratory of Super-Microstructure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha 410083, China
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States

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:: 1978475

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 14 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (68)

Direct Observation of Photoinduced Ion Migration in Lead Halide Perovskites Liu, Yongtao; Ievlev, Anton V.; Borodinov, Nikolay Advanced Functional Materials, Vol. 31, Issue 8 https://doi.org/10.1002/adfm.202008777	journal	November 2020
From Large to Small Polarons in Lead, Tin, and Mixed Lead–Tin Halide Perovskites Mahata, Arup; Meggiolaro, Daniele; De Angelis, Filippo The Journal of Physical Chemistry Letters, Vol. 10, Issue 8 https://doi.org/10.1021/acs.jpclett.9b00422	journal	March 2019
First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers Haruyama, Jun; Sodeyama, Keitaro; Han, Liyuan Journal of the American Chemical Society, Vol. 137, Issue 32 https://doi.org/10.1021/jacs.5b03615	journal	August 2015
Fast self-diffusion of ions in CH ₃ NH ₃ PbI ₃ : the interstiticaly mechanism versus vacancy-assisted mechanism Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang Journal of Materials Chemistry A, Vol. 4, Issue 34 https://doi.org/10.1039/c6ta03599j	journal	January 2016
Uncovering the Veil of the Degradation in Perovskite CH ₃ NH ₃ PbI ₃ upon Humidity Exposure: A First-Principles Study Tong, Chuan-Jia; Geng, Wei; Tang, Zhen-Kun The Journal of Physical Chemistry Letters, Vol. 6, Issue 16 https://doi.org/10.1021/acs.jpclett.5b01544	journal	July 2015
Charge carrier recombination and ion migration in metal-halide perovskite nanoparticle films for efficient light-emitting diodes Kim, Young-Hoon; Wolf, Christoph; Kim, Hobeom Nano Energy, Vol. 52 https://doi.org/10.1016/j.nanoen.2018.07.030	journal	October 2018
Hole localization in Fe 2 O 3 from density functional theory and wave-function-based methods Ansari, Narjes; Ulman, Kanchan; Camellone, Matteo Farnesi Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/physrevmaterials.1.035404	journal	August 2017
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Soft Perovskite-Type Antiferroelectric with Giant Electrocaloric Strength near Room Temperature Li, Maofan; Han, Shiguo; Liu, Yi Journal of the American Chemical Society, Vol. 142, Issue 49 https://doi.org/10.1021/jacs.0c09601	journal	November 2020
Large polarons in lead halide perovskites Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan Science Advances, Vol. 3, Issue 8 https://doi.org/10.1126/sciadv.1701217	journal	August 2017
Modeling Non-adiabatic Dynamics in Nanoscale and Condensed Matter Systems Prezhdo, Oleg V. Accounts of Chemical Research, Vol. 54, Issue 23 https://doi.org/10.1021/acs.accounts.1c00525	journal	November 2021
Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy Li, Wei; Sun, Yi-Yang; Li, Linqiu Journal of the American Chemical Society, Vol. 140, Issue 46 https://doi.org/10.1021/jacs.8b08448	journal	October 2018
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
Can slow-moving ions explain hysteresis in the current–voltage curves of perovskite solar cells? Richardson, Giles; O'Kane, Simon E. J.; Niemann, Ralf G. Energy & Environmental Science, Vol. 9, Issue 4 https://doi.org/10.1039/c5ee02740c	journal	January 2016
Modeling Auger Processes with Nonadiabatic Molecular Dynamics Zhou, Guoqing; Lu, Gang; Prezhdo, Oleg V. Nano Letters, Vol. 21, Issue 1 https://doi.org/10.1021/acs.nanolett.0c04442	journal	December 2020
Role of Methylammonium Orientation in Ion Diffusion and Current–Voltage Hysteresis in the CH ₃ NH ₃ PbI ₃ Perovskite Tong, Chuan-Jia; Geng, Wei; Prezhdo, Oleg V. ACS Energy Letters, Vol. 2, Issue 9 https://doi.org/10.1021/acsenergylett.7b00659	journal	August 2017
Modeling Anomalous Hysteresis in Perovskite Solar Cells van Reenen, Stephan; Kemerink, Martijn; Snaith, Henry J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 19 https://doi.org/10.1021/acs.jpclett.5b01645	journal	September 2015
Hole transport in pure and doped hematite Liao, Peilin; Carter, Emily A. Journal of Applied Physics, Vol. 112, Issue 1 https://doi.org/10.1063/1.4730634	journal	July 2012
Electrochemical Hole Injection Selectively Expels Iodide from Mixed Halide Perovskite Films Samu, Gergely F.; Balog, Ádám; De Angelis, Filippo Journal of the American Chemical Society, Vol. 141, Issue 27 https://doi.org/10.1021/jacs.9b04568	journal	June 2019
Why Silicon Doping Accelerates Electron Polaron Diffusion in Hematite Zhou, Zhaohui; Long, Run; Prezhdo, Oleg V. Journal of the American Chemical Society, Vol. 141, Issue 51 https://doi.org/10.1021/jacs.9b10109	journal	December 2019
Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination Chu, Weibin; Zheng, Qijing; Prezhdo, Oleg V. Science Advances, Vol. 6, Issue 7 https://doi.org/10.1126/sciadv.aaw7453	journal	February 2020
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
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
Long Carrier Lifetimes in PbI ₂ -Rich Perovskites Rationalized by Ab Initio Nonadiabatic Molecular Dynamics Tong, Chuan-Jia; Li, Linqiu; Liu, Li-Min ACS Energy Letters, Vol. 3, Issue 8 https://doi.org/10.1021/acsenergylett.8b00961	journal	July 2018
Enhanced hole injection assisted by electric dipoles for efficient perovskite light-emitting diodes Xiao, Xiangtian; Wang, Kai; Ye, Taikang Communications Materials, Vol. 1, Issue 1 https://doi.org/10.1038/s43246-020-00084-0	journal	November 2020
Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling Schlipf, Martin; Poncé, Samuel; Giustino, Feliciano Physical Review Letters, Vol. 121, Issue 8 https://doi.org/10.1103/physrevlett.121.086402	journal	August 2018
Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites Tong, Chuan-Jia; Li, Linqiu; Liu, Li-Min Journal of the American Chemical Society, Vol. 142, Issue 6 https://doi.org/10.1021/jacs.9b12391	journal	January 2020
TiO ₂ -Assisted Halide Ion Segregation in Mixed Halide Perovskite Films DuBose, Jeffrey T.; Kamat, Prashant V. Journal of the American Chemical Society, Vol. 142, Issue 11 https://doi.org/10.1021/jacs.0c00434	journal	February 2020
Pb dimerization greatly accelerates charge losses in MAPbI ₃ : Time-domain ab initio analysis Zhang, Zhaosheng; Qiao, Lu; Mora-Perez, Carlos The Journal of Chemical Physics, Vol. 152, Issue 6 https://doi.org/10.1063/1.5131342	journal	February 2020
The Influence of Dipole Moments Induced by Organic Molecules and Domain Structures on the Properties of CH ₃ NH ₃ PbI ₃ Perovskite Geng, Wei; Hu, Qi; Tong, Chuan‐Jia Advanced Theory and Simulations, Vol. 2, Issue 7 https://doi.org/10.1002/adts.201900041	journal	April 2019
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
Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning Chu, Weibin; Saidi, Wissam A.; Prezhdo, Oleg V. ACS Nano, Vol. 14, Issue 8 https://doi.org/10.1021/acsnano.0c04736	journal	July 2020
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
Origin of Low Carrier Mobilities in Halide Perovskites Poncé, Samuel; Schlipf, Martin; Giustino, Feliciano ACS Energy Letters, Vol. 4, Issue 2 https://doi.org/10.1021/acsenergylett.8b02346	journal	January 2019
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Suppressing Ion Migration across Perovskite Grain Boundaries by Polymer Additives Ma, Yuhui; Cheng, Yuanhang; Xu, Xiuwen Advanced Functional Materials, Vol. 31, Issue 3 https://doi.org/10.1002/adfm.202006802	journal	October 2020
Water Splitting with a Single-Atom Cu/TiO ₂ Photocatalyst: Atomistic Origin of High Efficiency and Proposed Enhancement by Spin Selection Cheng, Cheng; Fang, Wei-Hai; Long, Run JACS Au, Vol. 1, Issue 5 https://doi.org/10.1021/jacsau.1c00004	journal	April 2021
Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics Sarkar, Ritabrata; Kar, Moumita; Habib, Md Journal of the American Chemical Society, Vol. 143, Issue 17 https://doi.org/10.1021/jacs.1c02325	journal	April 2021
Atomistic Mechanism of Passivation of Halide Vacancies in Lead Halide Perovskites by Alkali Ions Li, Wei; Zhan, Juan; Liu, Xiaorui Chemistry of Materials, Vol. 33, Issue 4 https://doi.org/10.1021/acs.chemmater.0c04188	journal	February 2021
Ionic transport in hybrid lead iodide perovskite solar cells Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8497	journal	June 2015
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
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
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
Taking Control of Ion Transport in Halide Perovskite Solar Cells Walsh, Aron; Stranks, Samuel D. ACS Energy Letters, Vol. 3, Issue 8 https://doi.org/10.1021/acsenergylett.8b00764	journal	July 2018
Nonradiative Losses in Metal Halide Perovskites Stranks, Samuel D. ACS Energy Letters, Vol. 2, Issue 7 https://doi.org/10.1021/acsenergylett.7b00239	journal	June 2017
Soft Lattice and Defect Covalency Rationalize Tolerance of β‐CsPbI ₃ Perovskite Solar Cells to Native Defects Chu, Weibin; Saidi, Wissam A.; Zhao, Jin Angewandte Chemie International Edition, Vol. 59, Issue 16 https://doi.org/10.1002/anie.201915702	journal	February 2020
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
Structural Deformation Controls Charge Losses in MAPbI ₃ : Unsupervised Machine Learning of Nonadiabatic Molecular Dynamics Zhou, Guoqing; Chu, Weibin; Prezhdo, Oleg V. ACS Energy Letters, Vol. 5, Issue 6 https://doi.org/10.1021/acsenergylett.0c00899	journal	May 2020
Bidentate Lewis bases are preferred for passivation of MAPbI3 surfaces: A time-domain ab initio analysis He, Jinlu; Fang, Wei-Hai; Long, Run Nano Energy, Vol. 79 https://doi.org/10.1016/j.nanoen.2020.105491	journal	January 2021
Halide Ion Migration in Perovskite Nanocrystals and Nanostructures Kamat, Prashant V.; Kuno, Masaru Accounts of Chemical Research, Vol. 54, Issue 3 https://doi.org/10.1021/acs.accounts.0c00749	journal	January 2021
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/physrevb.54.1703	journal	July 1996
Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH ₃ NH ₃ PbBr ₃ Perovskite: Time-Domain Ab Initio Analysis Zhang, Zhaosheng; Long, Run; Tokina, Marina V. Journal of the American Chemical Society, Vol. 139, Issue 48 https://doi.org/10.1021/jacs.7b06401	journal	November 2017
High-Efficiency, Hysteresis-Less, UV-Stable Perovskite Solar Cells with Cascade ZnO–ZnS Electron Transport Layer Chen, Ruihao; Cao, Jing; Duan, Yuan Journal of the American Chemical Society, Vol. 141, Issue 1 https://doi.org/10.1021/jacs.8b11001	journal	November 2018
Bidirectional Halide Ion Exchange in Paired Lead Halide Perovskite Films with Thermal Activation Elmelund, Tor; Scheidt, Rebecca A.; Seger, Brian ACS Energy Letters, Vol. 4, Issue 8 https://doi.org/10.1021/acsenergylett.9b01280	journal	July 2019
Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation Azpiroz, Jon M.; Mosconi, Edoardo; Bisquert, Juan Energy & Environmental Science, Vol. 8, Issue 7 https://doi.org/10.1039/c5ee01265a	journal	January 2015
Anti-correlation between Band gap and Carrier Lifetime in Lead Halide Perovskites under Compression Rationalized by Ab Initio Quantum Dynamics Li, Wei; Chen, Zhi; Tang, Jianfeng Chemistry of Materials, Vol. 32, Issue 11 https://doi.org/10.1021/acs.chemmater.0c01287	journal	May 2020
Electric-Field-Driven Reversible Conversion Between Methylammonium Lead Triiodide Perovskites and Lead Iodide at Elevated Temperatures Yuan, Yongbo; Wang, Qi; Shao, Yuchuan Advanced Energy Materials, Vol. 6, Issue 2 https://doi.org/10.1002/aenm.201501803	journal	December 2015
Universal Approach toward Hysteresis-Free Perovskite Solar Cell via Defect Engineering Son, Dae-Yong; Kim, Seul-Gi; Seo, Ja-Young Journal of the American Chemical Society, Vol. 140, Issue 4 https://doi.org/10.1021/jacs.7b10430	journal	January 2018
Ion Migration Accelerated Reaction between Oxygen and Metal Halide Perovskites in Light and Its Suppression by Cesium Incorporation Lin, Dongxu; Shi, Tingting; Xie, Haipeng Advanced Energy Materials, Vol. 11, Issue 8 https://doi.org/10.1002/aenm.202002552	journal	January 2021
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
Rubidium Ions Enhanced Crystallinity for Ruddlesden–Popper Perovskites Cui, Shaowen; Wang, Jifei; Xie, Haipeng Advanced Science, Vol. 7, Issue 24 https://doi.org/10.1002/advs.202002445	journal	November 2020
Thermally Assisted Sub-10 fs Electron Transfer in Dye-Sensitized Nanocrystalline TiO2 Solar Cells Stier, W.; Duncan, W. R.; Prezhdo, O. V. Advanced Materials, Vol. 16, Issue 3 https://doi.org/10.1002/adma.200306027	journal	February 2004
Microscopic insight into non-radiative decay in perovskite semiconductors from temperature-dependent luminescence blinking Gerhard, Marina; Louis, Boris; Camacho, Rafael Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09640-w	journal	April 2019
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Charged surfaces and slabs in periodic boundary conditions Rutter, M. J. Electronic Structure, Vol. 3, Issue 1 https://doi.org/10.1088/2516-1075/abeda2	journal	March 2021
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
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS ₂ but by Different Mechanisms: Time-Domain Ab Initio Analysis Li, Linqiu; Long, Run; Bertolini, Thomas Nano Letters, Vol. 17, Issue 12 https://doi.org/10.1021/acs.nanolett.7b04374	journal	November 2017
Kinetics of Ion Transport in Perovskite Active Layers and Its Implications for Active Layer Stability Bag, Monojit; Renna, Lawrence A.; Adhikari, Ramesh Y. Journal of the American Chemical Society, Vol. 137, Issue 40 https://doi.org/10.1021/jacs.5b08535	journal	September 2015

Similar Records

Elimination of Charge Recombination Centers in Metal Halide Perovskites by Strain

Journal Article · 2021 · Journal of the American Chemical Society · OSTI ID:1851924

Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy

Journal Article · 2018 · Journal of the American Chemical Society · OSTI ID:1612192

Anion Doping Delays Nonradiative Electron–Hole Recombination in Cs-Based All-Inorganic Perovskites: Time Domain ab Initio Analysis

Journal Article · 2022 · Journal of Physical Chemistry Letters · OSTI ID:2420363

Related Subjects

Chemistry

How Hole Injection Accelerates Both Ion Migration and Nonradiative Recombination in Metal Halide Perovskites

Citation Formats

References (68)

Similar Records

Related Subjects