Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

Stippell, Elizabeth; Li, Wei; Quarti, Claudio; Beljonne, David; Prezhdo, Oleg V.

doi:10.1021/acsami.4c17876

Title: Enhancing Interlayer Charge Transport of Two-Dimensional Perovskites by Structural Stabilization via Fluorine Substitution

Journal Article · 16 December 2024 · ACS Applied Materials and Interfaces

DOI: https://doi.org/10.1021/acsami.4c17876 · OSTI ID:2481613

Stippell, Elizabeth ^[1];

^[2];

^[3];

^[4]

Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, PR China
Laboratory for Chemistry of Novel Materials, University of Mons, Mons 7000, Belgium
Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States, Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90089, United States

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

Grant/Contract Number:: SC0014429

OSTI ID:: 2481613

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces; ISSN 1944-8244

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (47)

Crystal Growth Regulation of Ruddlesden–Popper Perovskites via Self‐Assembly of Semiconductor Spacers for Efficient Solar Cells Chen, Mingqian; Dong, Xiyue; Xin, Yufei Angewandte Chemie International Edition, Vol. 63, Issue 3 https://doi.org/10.1002/anie.202315943	journal	December 2023
Modulating the Dipole Moment of Secondary Ammonium Spacers for Efficient 2D Ruddlesden‐Popper Perovskite Solar Cells Zhang, Hao; Wang, Rui; Yang, Liu Angewandte Chemie International Edition, Vol. 63, Issue 7 https://doi.org/10.1002/anie.202318206	journal	January 2024
On Löwdin's method of symmetric orthogonalization*: Löwdin's Method of Symmetric Orthogonalization Mayer, I. International Journal of Quantum Chemistry, Vol. 90, Issue 1 https://doi.org/10.1002/qua.981	journal	January 2002
High-performance quasi-2D perovskite solar cells with power conversion efficiency over 20% fabricated in humidity-controlled ambient air Lai, Xue; Li, Wenhui; Gu, Xiaoyu Chemical Engineering Journal, Vol. 427 https://doi.org/10.1016/j.cej.2021.130949	journal	January 2022
Manipulate energy transport via fluorinated spacers towards record-efficiency 2D Dion-Jacobson CsPbI3 solar cells Lei, Yutian; Li, Zhenhua; Wang, Haoxu Science Bulletin, Vol. 67, Issue 13 https://doi.org/10.1016/j.scib.2022.05.019	journal	July 2022
Selectively Fluorinated Benzylammonium-Based Spacer Cation Enables Graded Quasi-2D Perovskites for Efficient and Stable Solar Cells Yan, Guijun; Sui, Guomin; Chen, Wentao Chemistry of Materials, Vol. 34, Issue 7 https://doi.org/10.1021/acs.chemmater.2c00146	journal	March 2022
The 2D Halide Perovskite Rulebook: How the Spacer Influences Everything from the Structure to Optoelectronic Device Efficiency Li, Xiaotong; Hoffman, Justin M.; Kanatzidis, Mercouri G. Chemical Reviews, Vol. 121, Issue 4 https://doi.org/10.1021/acs.chemrev.0c01006	journal	January 2021
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values Ghan, Simiam; Kunkel, Christian; Reuter, Karsten Journal of Chemical Theory and Computation, Vol. 16, Issue 12 https://doi.org/10.1021/acs.jctc.0c00887	journal	November 2020
Interlayer Charge Transport in 2D Lead Halide Perovskites from First Principles Li, Wei; Giannini, Samuele; Quarti, Claudio Journal of Chemical Theory and Computation, Vol. 19, Issue 24 https://doi.org/10.1021/acs.jctc.3c00904	journal	December 2023
Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach Futera, Zdenek; Blumberger, Jochen The Journal of Physical Chemistry C, Vol. 121, Issue 36 https://doi.org/10.1021/acs.jpcc.7b06566	journal	September 2017
Atomistic Description of the Impact of Spacer Selection on Two-Dimensional (2D) Perovskites: A Case Study of 2D Ruddlesden–Popper CsPbI₃ Analogues Stanton, Robert; Trivedi, Dhara J. The Journal of Physical Chemistry Letters, Vol. 13, Issue 51 https://doi.org/10.1021/acs.jpclett.2c03463	journal	December 2022
Superior Phonon-Limited Exciton Mobility in Lead-Free Two-Dimensional Perovskites Jin, Linrui; Mora Perez, Carlos; Gao, Yao Nano Letters, Vol. 24, Issue 12 https://doi.org/10.1021/acs.nanolett.3c04895	journal	March 2024
Insight into the Enhanced Charge Transport in Quasi-2D Perovskite via Fluorination of Ammonium Cations for Photovoltaic Applications Wang, Ze; Liu, Xiaodong; Ren, Hui ACS Applied Materials & Interfaces, Vol. 14, Issue 6 https://doi.org/10.1021/acsami.1c21715	journal	February 2022
Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting Stanton, Robert; Gupta, Sanjeev K.; Trivedi, Dhara J. ACS Applied Materials & Interfaces, Vol. 14, Issue 30 https://doi.org/10.1021/acsami.2c05842	journal	July 2022
Structural Isomer of Fluorinated Ruddlesden-Popper Perovskites Toward Efficient and Stable 2D/3D Perovskite Solar Cells Byeon, Junseop; Cho, Seong Ho; Jiang, Junke ACS Applied Materials & Interfaces, Vol. 15, Issue 23 https://doi.org/10.1021/acsami.3c01754	journal	June 2023
Single Crystal Ruddlesden–Popper and Dion–Jacobson Metal Halide Perovskites for Visible Light Photodetectors: Present Status and Future Perspectives Yadav, Abhishek; Ahmad, Shahab ACS Applied Materials & Interfaces, Vol. 16, Issue 33 https://doi.org/10.1021/acsami.4c07170	journal	August 2024
PEAI Surface Treatment for Low Ion Migration and High-Performance FAPbBr₃ Single-Crystal X-ray Detectors Jiang, Wei; Li, Haibin; Xing, Zhenning ACS Applied Materials & Interfaces, Vol. 16, Issue 38 https://doi.org/10.1021/acsami.4c09253	journal	September 2024
Double Perovskite Interlayer Stabilized Highly Efficient Perovskite Solar Cells Xiang, Wenjun; Cronk, Ethan; Wall, Jacob ACS Applied Materials & Interfaces, Vol. 16, Issue 34 https://doi.org/10.1021/acsami.4c10378	journal	August 2024
Fluorinated Aromatic Formamidinium Spacers Boost Efficiency of Layered Ruddlesden–Popper Perovskite Solar Cells Li, Qiaohui; Dong, Yixin; Lv, Guangwei ACS Energy Letters, Vol. 6, Issue 6 https://doi.org/10.1021/acsenergylett.1c00620	journal	May 2021
Enhancement of Out-of-Plane Charge Transport in a Vertically Stacked Two-Dimensional Heterostructure Using Point Defects Liu, Yanran; Gao, Zhibin; Tan, Yang ACS Nano, Vol. 12, Issue 10 https://doi.org/10.1021/acsnano.8b06503	journal	September 2018
Rapid Interlayer Charge Separation and Extended Carrier Lifetimes due to Spontaneous Symmetry Breaking in Organic and Mixed Organic–Inorganic Dion–Jacobson Perovskites Shi, Ran; Long, Run; Fang, Wei-Hai Journal of the American Chemical Society, Vol. 145, Issue 9 https://doi.org/10.1021/jacs.2c12903	journal	February 2023
Tailoring Interlayer Charge Transfer Dynamics in 2D Perovskites with Electroactive Spacer Molecules Boeije, Yorrick; Van Gompel, Wouter T. M.; Zhang, Youcheng Journal of the American Chemical Society, Vol. 145, Issue 39 https://doi.org/10.1021/jacs.3c05974	journal	September 2023
Compression of Organic Molecules Coupled with Hydrogen Bonding Extends the Charge Carrier Lifetime in BA₂SnI₄ Ma, Xinbo; Fang, Wei-Hai; Long, Run Journal of the American Chemical Society, Vol. 146, Issue 23 https://doi.org/10.1021/jacs.4c05191	journal	May 2024
Two-Dimensional Hybrid Halide Perovskites: Principles and Promises Mao, Lingling; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G. Journal of the American Chemical Society, Vol. 141, Issue 3 https://doi.org/10.1021/jacs.8b10851	journal	November 2018
Enhanced Charge Transport in 2D Perovskites via Fluorination of Organic Cation Zhang, Fei; Kim, Dong Hoe; Lu, Haipeng Journal of the American Chemical Society, Vol. 141, Issue 14 https://doi.org/10.1021/jacs.9b00972	journal	March 2019
From 2D to 1D Electronic Dimensionality in Halide Perovskites with Stepped and Flat Layers Using Propylammonium as a Spacer Hoffman, Justin M.; Che, Xiaoyang; Sidhik, Siraj Journal of the American Chemical Society, Vol. 141, Issue 27 https://doi.org/10.1021/jacs.9b02846	journal	June 2019
Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO ₂ Kondov, Ivan; Čížek, Martin; Benesch, Claudia The Journal of Physical Chemistry C, Vol. 111, Issue 32 https://doi.org/10.1021/jp072217m	journal	July 2007
Ultrafast Vibrationally-Induced Dephasing of Electronic Excitations in PbSe Quantum Dots Kamisaka, Hideyuki; Kilina, Svetlana V.; Yamashita, Koichi Nano Letters, Vol. 6, Issue 10 https://doi.org/10.1021/nl0617383	journal	October 2006
Quantum localization and delocalization of charge carriers in organic semiconducting crystals Giannini, Samuele; Carof, Antoine; Ellis, Matthew Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11775-9	journal	August 2019
A charge transfer framework that describes supramolecular interactions governing structure and properties of 2D perovskites Zhao, Xiaoming; Ball, Melissa L.; Kakekhani, Arvin Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-31567-y	journal	July 2022
Controlled growth of perovskite layers with volatile alkylammonium chlorides Park, Jaewang; Kim, Jongbeom; Yun, Hyun-Sung Nature, Vol. 616, Issue 7958 https://doi.org/10.1038/s41586-023-05825-y	journal	February 2023
Stability of 2D and quasi-2D perovskite materials and devices Leung, Tik Lun; Ahmad, Ishaq; Syed, Ali Ashger Communications Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s43246-022-00285-9	journal	September 2022
Enhancing the efficiency and stability of perovskite solar cells based on moisture-resistant dopant free hole transport materials by using a 2D-BA₂PbI₄ interfacial layer Ghoreishi, Farzaneh S.; Ahmadi, Vahid; Alidaei, Maryam Physical Chemistry Chemical Physics, Vol. 24, Issue 3 https://doi.org/10.1039/D1CP04863E	journal	January 2022
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
Cryogenic infrared spectroscopy reveals remarkably short NH⁺⋯F hydrogen bonds in fluorinated phenylalanines Safferthal, Marc; Greis, Kim; Chang, Rayoon Physical Chemistry Chemical Physics, Vol. 25, Issue 36 https://doi.org/10.1039/D3CP03776B	journal	January 2023
Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study Nayak, Pabitra Kumar; Ghosh, Dibyajyoti Journal of Materials Chemistry C, Vol. 11, Issue 10 https://doi.org/10.1039/D3TC00331K	journal	January 2023
Hydrogen bonds with fluorine. Studies in solution, in gas phase and by computations, conflicting conclusions from crystallographic analyses Schneider, Hans-Jörg Chemical Science, Vol. 3, Issue 5 https://doi.org/10.1039/c2sc00764a	journal	January 2012
On the Theory of Chemiluminescent Electron‐Transfer Reactions Marcus, R. A. The Journal of Chemical Physics, Vol. 43, Issue 8 https://doi.org/10.1063/1.1697190	journal	October 1965
On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals Löwdin, Per‐Olov The Journal of Chemical Physics, Vol. 18, Issue 3 https://doi.org/10.1063/1.1747632	journal	March 1950
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
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns–Anderson chemisorption function Ghan, Simiam; Diesen, Elias; Kunkel, Christian The Journal of Chemical Physics, Vol. 158, Issue 23 https://doi.org/10.1063/5.0151009	journal	June 2023
Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics Dai, Dandan; Agrawal, Sraddha; Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 160, Issue 11 https://doi.org/10.1063/5.0202251	journal	March 2024
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
Variationally optimized atomic orbitals for large-scale electronic structures Ozaki, T. Physical Review B, Vol. 67, Issue 15 https://doi.org/10.1103/PhysRevB.67.155108	journal	April 2003
Numerical atomic basis orbitals from H to Kr Ozaki, T.; Kino, H. Physical Review B, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevB.69.195113	journal	May 2004
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
Fluorination of Organic Spacer Impacts on the Structural and Optical Response of 2D Perovskites García-Benito, Inés; Quarti, Claudio; Queloz, Valentin I. E. Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00946	journal	January 2020

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