New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH2)3)(CH3NH3)nPbnI3n+1: Structure, Properties, and Photovoltaic Performance

Soe, Chan Myae Myae; Stoumpos, Constantinos C.; Kepenekian, Mikaël; Traoré, Boubacar; Tsai, Hsinhan; Nie, Wanyi; Wang, Binghao; Katan, Claudine; Seshadri, Ram; Mohite, Aditya D.; Even, Jacky; Marks, Tobin J.; Kanatzidis, Mercouri G.

doi:10.1021/jacs.7b09096

Title: New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH₂)₃)(CH₃NH₃)_nPb_nI_3n+1: Structure, Properties, and Photovoltaic Performance

Journal Article · Thu Nov 02 00:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b09096· OSTI ID:1599738

Soe, Chan Myae Myae ^[1];

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^[2]; Tsai, Hsinhan ^[3]; Nie, Wanyi ^[3]; Wang, Binghao ^[1];

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Northwestern Univ., Evanston, IL (United States)
Université de Rennes (France)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Santa Barbara, CA (United States)

In this study, we present the new homologous series (C(NH₂)₃)(CH₃NH₃)_nPb_nI3_n+1 (n = 1, 2, 3) of layered 2D perovskites. Structural characterization by single-crystal X-ray diffraction reveals that these compounds adopt an unprecedented structure type, which is stabilized by the alternating ordering of the guanidinium and methylammonium cations in the interlayer space (ACI). Compared to the more common Ruddlesden–Popper (RP) 2D perovskites, the ACI perovskites have a different stacking motif and adopt a higher crystal symmetry. The higher symmetry of the ACI perovskites is expressed in their physical properties, which show a characteristic decrease of the bandgap with respect to their RP perovskite counterparts with the same perovskite layer thickness (n). The compounds show a monotonic decrease in the optical gap as n increases: E_g = 2.27 eV for n = 1 to E_g = 1.99 eV for n = 2 and E_g = 1.73 eV for n = 3, which show slightly narrower gaps compared to the corresponding RP perovskites. First-principles theoretical electronic structure calculations confirm the experimental optical gap trends suggesting that the ACI perovskites are direct bandgap semiconductors with wide valence and conduction bandwidths. To assess the potential of the ACI perovskites toward solar cell applications, we studied the (C(NH₂)₃)(CH₃NH₃)₃Pb₃I₁₀ (n = 3) compound. Compact thin films from the (C(NH₂)₃)(CH₃NH₃)₃Pb₃I₁₀ compound with excellent surface coverage can be obtained from the antisolvent dripping method. Planar photovoltaic devices from optimized ACI perovskite films yield a power-conversion-efficiency of 7.26% with a high open-circuit voltage of ~1 V and a striking fill factor of ~80%.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Light Energy Activated Redox Processes (LEAP); Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0012541; SC0001059; AC52-06NA25396; AC02-06CH11357; ECCS-1542205; DMR-1121262

OSTI ID:: 1599738

Journal Information:: Journal of the American Chemical Society, Vol. 139, Issue 45; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 306 works

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Present Status and Research Prospects of Tin‐based Perovskite Solar Cells Hasan, Syed Azkar Ul; Lee, David S.; Im, Sang Hyuk Solar RRL, Vol. 4, Issue 2 https://doi.org/10.1002/solr.201900310	journal	August 2019
Impact of Temperature‐Dependent Hydration Water on Perovskite Solar Cells Zhang, Weihai; Xiong, Juan; Li, Jinhua Solar RRL, Vol. 4, Issue 1 https://doi.org/10.1002/solr.201900370	journal	October 2019
Unveiling the Importance of Precursor Preparation for Highly Efficient and Stable Phenethylammonium‐Based Perovskite Solar Cells Lee, Da Seul; Kim, Jincheol; Bing, Jueming Solar RRL, Vol. 4, Issue 4 https://doi.org/10.1002/solr.201900463	journal	April 2020
Design principles for electronic charge transport in solution-processed vertically stacked 2D perovskite quantum wells Tsai, Hsinhan; Asadpour, Reza; Blancon, Jean-Christophe Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04430-2	journal	May 2018
Dimensional tailoring of hybrid perovskites for photovoltaics Grancini, Giulia; Nazeeruddin, Mohammad Khaja Nature Reviews Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41578-018-0065-0	journal	November 2018
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Emission enhancement and bandgap retention of a two-dimensional mixed cation lead halide perovskite under high pressure Chen, Yaping; Fu, Ruijing; Wang, Lingrui Journal of Materials Chemistry A, Vol. 7, Issue 11 https://doi.org/10.1039/c8ta11992a	journal	January 2019
Low-dimensional emissive states in non-stoichiometric methylammonium lead halide perovskites Freestone, Benjamin G.; Smith, Joel A.; Piana, Giacomo Journal of Materials Chemistry A, Vol. 7, Issue 18 https://doi.org/10.1039/c8ta12184b	journal	January 2019
Factors determining the vertical orientation of two-dimensional perovskites Arai, R.; Yoshizawa-Fujita, M.; Takeoka, Y. CrystEngComm, Vol. 21, Issue 31 https://doi.org/10.1039/c9ce00631a	journal	January 2019
Hydrophobic perovskites based on an alkylamine compound for high efficiency solar cells with improved environmental stability Jung, Mi-Hee Journal of Materials Chemistry A, Vol. 7, Issue 24 https://doi.org/10.1039/c9ta01569h	journal	January 2019
Guanidinium induced phase separated perovskite layer for efficient and highly stable solar cells Zhang, Weihai; Xiong, Juan; Li, Jinhua Journal of Materials Chemistry A, Vol. 7, Issue 16 https://doi.org/10.1039/c9ta01893j	journal	January 2019
Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates Deng, Zeyu; Kieslich, Gregor; Bristowe, Paul D. APL Materials, Vol. 6, Issue 11 https://doi.org/10.1063/1.5046404	journal	November 2018
Structural and thermodynamic limits of layer thickness in 2D halide perovskites Soe, Chan Myae Myae; Nagabhushana, G. P.; Shivaramaiah, Radha Proceedings of the National Academy of Sciences, Vol. 116, Issue 1 https://doi.org/10.1073/pnas.1811006115	journal	December 2018
DFT study of electronic structure and optical properties of layered two-dimensional CH ₃ NH ₃ PbX ₃ (X=Cl, Br, I) Faghihnasiri, Mahdi; Izadifard, Morteza; Ghazi, Mohammad Ebrahim Energy Sources, Part A: Recovery, Utilization, and Environmental Effects, Vol. 41, Issue 22 https://doi.org/10.1080/15567036.2019.1568645	journal	January 2019
Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential Traoré, Boubacar; Bouder, Gaëlle; Lafargue-Dit-Hauret, William Physical Review B, Vol. 99, Issue 3 https://doi.org/10.1103/physrevb.99.035139	journal	January 2019
First representatives of (210)-oriented perovskite variants−Synthesis, crystal structures and properties of the new 2D hybrid perovskites A[HC(NH2)2]PbI4; A=[C(NH2)3], [HSC(NH2)2] Daub, Michael; Hillebrecht, Harald Zeitschrift für Kristallographie - Crystalline Materials, Vol. 233, Issue 8 https://doi.org/10.1515/zkri-2018-2055	journal	July 2018
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Unveiling the Importance of Precursor Preparation for Highly Efficient and Stable Phenethylammonium‐Based Perovskite Solar Cells Lee, Da Seul; Kim, Jincheol; Bing, Jueming Solar RRL, Vol. 4, Issue 4 https://doi.org/10.1002/solr.202070043	journal	April 2020
Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates Deng, Zeyu; Kieslich, G.; Bristowe, Paul Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.27463	text	January 2018
Hybrid Halide Perovskites: Discussions on Terminology and Materials Mercier, Nicolas Angewandte Chemie, Vol. 131, Issue 50 https://doi.org/10.1002/ange.201909601	journal	October 2019
Highly Emissive Self-Trapped Excitons in Fully Inorganic Zero-Dimensional Tin Halides Benin, Bogdan M.; Dirin, Dmitry N.; Morad, Viktoriia Angewandte Chemie International Edition, Vol. 57, Issue 35 https://doi.org/10.1002/anie.201806452	journal	July 2018
Band-edge Exciton Fine Structure and Exciton Recombination Dynamics in Single crystals of Layered Hybrid Perovskites Fang, Hong-Hua; Yang, Jie; Adjokatse, Sampson arXiv https://doi.org/10.48550/arxiv.1909.11589	preprint	January 2019
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
Guanidinium-Formamidinium Lead Iodide: A Layered Perovskite-Related Compound with Red Luminescence at Room Temperature Nazarenko, Olga; Kotyrba, Martin R.; Yakunin, Sergii Journal of the American Chemical Society, Vol. 140, Issue 11 https://doi.org/10.1021/jacs.8b00194	journal	February 2018
Two-Dimensional Dion–Jacobson Hybrid Lead Iodide Perovskites with Aromatic Diammonium Cations Li, Xiaotong; Ke, Weijun; Traoré, Boubacar Journal of the American Chemical Society, Vol. 141, Issue 32 https://doi.org/10.1021/jacs.9b06398	journal	July 2019
Phase-Transition-Induced Carrier Mass Enhancement in 2D Ruddlesden-Popper Perovskites Baranowski, M.; Zelewski, Sj; Kepenekian, M. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.43863	text	January 2019

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