Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites

Journal of Physical Chemistry Letters

Volumn 6, Issue 18, 2015, Pages 3663-3669

  Bakulin, Artem A ^a,h   Selig, Oleg ^a   Bakker, Huib J ^a   Rezus, Yves L A ^a   Müller, Christian ^b,c,d   Glaser, Tobias ^c,d   Lovrincic, Robert ^b,c   Sun, Zhenhua ^e   Chen, Zhuoying ^e   Walsh, Aron ^f   Frost, Jarvist M ^f   Jansen, Thomas L C ^g  

^a FOM INSTITUTE AMOLF   (Netherlands)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^c INNOVATIONLAB   (Germany)

^d UNIVERSITY OF HEIDELBERG   (Germany)

^e Centre National de la Recherche Scientifique   (France)

^f University of Bath   (United Kingdom)

^g UNIVERSITY OF GRONINGEN   (Netherlands)

^h UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

methylammonium lead iodide; molecular dynamics; transient anisotropy; ultrafast spectroscopy; vibrational spectroscopy

Indexed keywords

COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; LEAD COMPOUNDS; MATERIALS PROPERTIES; PEROVSKITE; POSITIVE IONS; VIBRATIONAL SPECTROSCOPY;

AB INITIO MOLECULAR DYNAMICS SIMULATION; COMPUTATIONAL APPROACH; LEAD IODIDE; MOLECULAR MECHANISM; OPTOELECTRONIC PROPERTIES; QUANTITATIVE DESCRIPTION; REAL TIME OBSERVATION; ULTRA-FAST SPECTROSCOPIES;

MOLECULAR DYNAMICS;

EID: 84942052037     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b01555     Document Type: Article

References (54)

1. Mitzi, D. B. Synthesis, Structure, and Properties of Organic-Inorganic Perovskites and Related Materials Prog. Inorg. Chem. 2007, 48, 1-121
2. Snaith, H. J. Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells J. Phys. Chem. Lett. 2013, 4, 3623-3630 10.1021/jz4020162
3. Green, M. A.; Ho-Baillie, A.; Snaith, H. J. The Emergence of Perovskite Solar Cells Nat. Photonics 2014, 8, 506-514 10.1038/nphoton.2014.134
4. Weber, D. Z. CH3NH3PbX3, a Pb(II)-System with Cubic Perovskite Structure Z. Naturforsch., B: J. Chem. Sci. 1978, 33b, 1443-1445 10.1515/znb-1978-1214
5. Heo, J. H.; Im, S. H.; Noh, J. H.; Mandal, T. N.; Lim, C.-S.; Chang, J. A.; Lee, Y. H.; Kim, H.-j.; Sarkar, A.; NazeeruddinMd, K. et al. Efficient Inorganic-Organic Hybrid Heterojunction Solar Cells Containing Perovskite Compound and Polymeric Hole Conductors Nat. Photonics 2013, 7, 486-491 10.1038/nphoton.2013.80
6. Lee, M. M.; Teuscher, J.; Miyasaka, T.; Murakami, T. N.; Snaith, H. J. Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Science 2012, 338, 643-647 10.1126/science.1228604
7. Kim, H.-S.; Lee, C.-R.; Im, J.-H.; Lee, K.-B.; Moehl, T.; Marchioro, A.; Moon, S.-J.; Humphry-Baker, R.; Yum, J.-H.; Moser, J. E. et al. Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Sci. Rep. 2012, 2, 591 10.1038/srep00591
8. Noh, J. H.; Im, S. H.; Heo, J. H.; Mandal, T. N.; Seok, S. I. Chemical Management for Colorful, Efficient, and Stable Inorganic-Organic Hybrid Nanostructured Solar Cells Nano Lett. 2013, 13, 1764-1769 10.1021/nl400349b
9. Tan, Z.-K.; Moghaddam, R. S.; Lai, M. L.; Docampo, P.; Higler, R.; Deschler, F.; Price, M.; Sadhanala, A.; Pazos, L. M.; Credgington, D. et al. Bright Light-Emitting Diodes Based on Organometal Halide Perovskite Nat. Nanotechnol. 2014, 9, 687-692 10.1038/nnano.2014.149
10. Stoumpos, C. C.; Malliakas, C. D.; Kanatzidis, M. G. Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and near-Infrared Photoluminescent Properties Inorg. Chem. 2013, 52, 9019-9038 10.1021/ic401215x
11. Amat, A.; Mosconi, E.; Ronca, E.; Quarti, C.; Umari, P.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. Cation-Induced Band-Gap Tuning in Organohalide Perovskites: Interplay of Spin-Orbit Coupling and Octahedra Tilting Nano Lett. 2014, 14, 3608-3616 10.1021/nl5012992
12. Baikie, T.; Fang, Y.; Kadro, J. M.; Schreyer, M.; Wei, F.; Mhaisalkar, S. G.; Graetzel, M.; White, T. J. Synthesis and Crystal Chemistry of the Hybrid Perovskite CH3NH3PbI3 for Solid-State Sensitised Solar Cell Applications J. Mater. Chem. A 2013, 1, 5628-5641 10.1039/c3ta10518k
13. Wu, X.; Trinh, M. T.; Zhu, X. Excitonic Many-Body Interactions in Two-Dimensional Lead Iodide Perovskite Quantum Wells J. Phys. Chem. C 2015, 119, 14714-14721 10.1021/acs.jpcc.5b00148
14. Mosconi, E.; Quarti, C.; Ivanovska, T.; Ruani, G.; De Angelis, F. Structural and Electronic Properties of Organo-Halide Lead Perovskites: A Combined Ir-Spectroscopy and Ab Initio Molecular Dynamics Investigation Phys. Chem. Chem. Phys. 2014, 16, 16137-16144 10.1039/C4CP00569D
15. Grinberg, I.; West, D. V.; Torres, M.; Gou, G.; Stein, D. M.; Wu, L.; Chen, G.; Gallo, E. M.; Akbashev, A. R.; Davies, P. K. et al. Perovskite Oxides for Visible-Light-Absorbing Ferroelectric and Photovoltaic Materials Nature 2013, 503, 509-512 10.1038/nature12622
16. Baikie, T.; Barrow, N. S.; Fang, Y.; Keenan, P. J.; Slater, P. R.; Piltz, R. O.; Gutmann, M.; Mhaisalkar, S. G.; White, T. J. A Combined Single Crystal Neutron/X-Ray Diffraction and Solid-State Nuclear Magnetic Resonance Study of the Hybrid Perovskites CH3NH3PbX3 (X = I, Br and Cl) J. Mater. Chem. A 2015, 3, 9298-9307 10.1039/C5TA01125F
17. Ma, J.; Wang, L.-W. Nanoscale Charge Localization Induced by Random Orientations of Organic Molecules in Hybrid Perovskite CH3NH3PbI3 Nano Lett. 2015, 15, 248-253 10.1021/nl503494y
18. Lee, J.-W.; Seol, D.-J.; Cho, A.-N.; Park, N.-G. High-Efficiency Perovskite Solar Cells Based on the Black Polymorph of HC(NH2)2PbI3 Adv. Mater. 2014, 26, 4991-4998 10.1002/adma.201401137
19. Jeon, N. J.; Noh, J. H.; Yang, W. S.; Kim, Y. C.; Ryu, S.; Seo, J.; Seok, S. I. Compositional Engineering of Perovskite Materials for High-Performance Solar Cells Nature 2015, 517, 476-480 10.1038/nature14133
20. Beilsten-Edmands, J.; Eperon, G. E.; Johnson, R. D.; Snaith, H. J.; Radaelli, P. G. Non-Ferroelectric Nature of the Conductance Hysteresis in CH3NH3PbI3 Perovskite-Based Photovoltaic Devices Appl. Phys. Lett. 2015, 106, 173502 10.1063/1.4919109
21. Kulbak, M.; Cahen, D.; Hodes, G. How Important Is the Organic Part of Lead Halide Perovskite Photovoltaic Cells? Efficient CsPbBr3 Cells J. Phys. Chem. Lett. 2015, 6, 2452-2456 10.1021/acs.jpclett.5b00968
22. Kutes, Y.; Ye, L.; Zhou, Y.; Pang, S.; Huey, B. D.; Padture, N. P. Direct Observation of Ferroelectric Domains in Solution-Processed CH3NH3PbI3 Perovskite Thin Films J. Phys. Chem. Lett. 2014, 5, 3335-3339 10.1021/jz501697b
23. Zheng, F.; Takenaka, H.; Wang, F.; Koocher, N. Z.; Rappe, A. M. First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI3-XClx J. Phys. Chem. Lett. 2015, 6, 31-37 10.1021/jz502109e
24. Baumann, A.; Tvingstedt, K.; Heiber, M. C.; Väth, S.; Momblona, C.; Bolink, H. J.; Dyakonov, V. Persistent Photovoltage in Methylammonium Lead Iodide Perovskite Solar Cells APL Mater. 2014, 2, 081501 10.1063/1.4885255
25. Snaith, H. J.; Abate, A.; Ball, J. M.; Eperon, G. E.; Leijtens, T.; Noel, N. K.; Stranks, S. D.; Wang, J. T.-W.; Wojciechowski, K.; Zhang, W. Anomalous Hysteresis in Perovskite Solar Cells J. Phys. Chem. Lett. 2014, 5, 1511-1515 10.1021/jz500113x
26. Wei, J.; Zhao, Y.; Li, H.; Li, G.; Pan, J.; Xu, D.; Zhao, Q.; Yu, D. Hysteresis Analysis Based on the Ferroelectric Effect in Hybrid Perovskite Solar Cells J. Phys. Chem. Lett. 2014, 5, 3937-3945 10.1021/jz502111u
27. Quarti, C.; Mosconi, E.; De Angelis, F. Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation Chem. Mater. 2014, 26, 6557-6569 10.1021/cm5032046
28. Yin, W.-J.; Yang, J.-H.; Kang, J.; Yan, Y.; Wei, S.-H. Halide Perovskite Materials for Solar Cells: A Theoretical Review J. Mater. Chem. A 2015, 3, 8926-8942 10.1039/C4TA05033A
29. Wasylishen, R. E.; Knop, O.; Macdonald, J. B. Cation Rotation in Methylammonium Lead Halides Solid State Commun. 1985, 56, 581-582 10.1016/0038-1098(85)90959-7
30. Onoda-Yamamuro, N.; Matsuo, T.; Suga, H. Calorimetric and Ir Spectroscopic Studies of Phase Transitions in Methylammonium Trihalogenoplumbates (Ii)† J. Phys. Chem. Solids 1990, 51, 1383-1395 10.1016/0022-3697(90)90021-7
31. Onoda-Yamamuro, N.; Matsuo, T.; Suga, H. Dielectric Study of CH3NH3PbX3 (X = Cl, Br, I) J. Phys. Chem. Solids 1992, 53, 935-939 10.1016/0022-3697(92)90121-S
32. Frost, J. M.; Butler, K. T.; Brivio, F.; Hendon, C. H.; van Schilfgaarde, M.; Walsh, A. Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Nano Lett. 2014, 14, 2584-2590 10.1021/nl500390f
33. Frost, J. M.; Butler, K. T.; Walsh, A. Molecular Ferroelectric Contributions to Anomalous Hysteresis in Hybrid Perovskite Solar Cells APL Mater. 2014, 2, 081506 10.1063/1.4890246
34. Carignano, M. A.; Kachmar, A.; Hutter, J. Thermal Effects on CH3NH3PbI3 Perovskite from Ab Initio Molecular Dynamics Simulations J. Phys. Chem. C 2015, 119, 8991-8997 10.1021/jp510568n
35. Chi, L.; Swainson, I.; Cranswick, L.; Her, J.-H.; Stephens, P.; Knop, O. The Ordered Phase of Methylammonium Lead Chloride CH3NH3PbI3 J. Solid State Chem. 2005, 178, 1376-1385 10.1016/j.jssc.2004.12.037
36. Fan, Z.; Xiao, J.; Sun, K.; Chen, L.; Hu, Y.; Ouyang, J.; Ong, K. P.; Zeng, K.; Wang, J. Ferroelectricity of CH3NH3PbI3 Perovskite J. Phys. Chem. Lett. 2015, 6, 1155-1161 10.1021/acs.jpclett.5b00389
37. Leguy, A. M. A.; Frost, J. M.; McMahon, A. P.; Sakai, V. G.; Kochelmann, W.; Law, C.; Li, X.; Foglia, F.; Walsh, A.; O/'Regan, B. C. et al. The Dynamics of Methylammonium Ions in Hybrid Organic-Inorganic Perovskite Solar Cells Nat. Commun. 2015, 6, 7124 10.1038/ncomms8124
38. Hao, F.; Stoumpos, C. C.; Liu, Z.; Chang, R. P. H.; Kanatzidis, M. G. Controllable Perovskite Crystallization at a Gas-Solid Interface for Hole Conductor-Free Solar Cells with Steady Power Conversion Efficiency over 10% J. Am. Chem. Soc. 2014, 136, 16411-16419 10.1021/ja509245x
39. Polander, L. E.; Pahner, P.; Schwarze, M.; Saalfrank, M.; Koerner, C.; Leo, K. Hole-Transport Material Variation in Fully Vacuum Deposited Perovskite Solar Cells APL Mater. 2014, 2, 081503 10.1063/1.4889843
40. Liu, M.; Johnston, M. B.; Snaith, H. J. Efficient Planar Heterojunction Perovskite Solar Cells by Vapour Deposition Nature 2013, 501, 395-398 10.1038/nature12509
41. Glaser, T.; Müller, C.; Sendner, M.; Krekeler, C.; Semonin, O. E.; Hull, T. D.; Yaffe, O.; Owen, J. S.; Kowalsky, W.; Pucci, A. et al. Infrared Spectroscopic Study of Vibrational Modes in Methylammonium Lead Halide Perovskites J. Phys. Chem. Lett. 2015, 6, 2913-2918 10.1021/acs.jpclett.5b01309
42. Hamm, P.; Lim, M. H.; Hochstrasser, R. M. Structure of the Amide I Band of Peptides Measured by Femtosecond Nonlinear-Infrared Spectroscopy J. Phys. Chem. B 1998, 102, 6123-6138 10.1021/jp9813286
43. Zheng, J.; Kwak, K.; Fayer, M. D. Ultrafast 2D IR Vibrational Echo Spectroscopy Acc. Chem. Res. 2007, 40, 75-83 10.1021/ar068010d
44. Skoff, D. R.; Laaser, J. E.; Mukherjee, S. S.; Middleton, C. T.; Zanni, M. T. Simplified and Economical 2D IR Spectrometer Design Using a Dual Acousto-Optic Modulator Chem. Phys. 2013, 422, 8-15 10.1016/j.chemphys.2012.08.019
45. Ramasesha, K.; Roberts, S. T.; Nicodemus, R. A.; Mandal, A.; Tokmakoff, A. Ultrafast 2D IR Anisotropy of Water Reveals Reorientation During Hydrogen-Bond Switching J. Chem. Phys. 2011, 135, 054509-054511 10.1063/1.3623008
46. Helbing, J.; Hamm, P. Compact Implementation of Fourier Transform Two-Dimensional IR Spectroscopy without Phase Ambiguity J. Opt. Soc. Am. B 2011, 28, 171-178 10.1364/JOSAB.28.000171
47. Cringus, D.; Bakulin, A.; Lindner, J.; Pshenichnikov, M. S.; Vohringer, P.; Wiersma, D. A. Ultrafast Energy Transfer in Water-Aot Reverse Micelles J. Phys. Chem. B 2007, 111, 14193-14207 10.1021/jp0723158
48. Gordon, R. G. Molecular Collisions and Depolarization of Fluorescence in Gases J. Chem. Phys. 1966, 45, 1643 10.1063/1.1727807
49. Chen, T.; Foley, B.; Ipek, B.; Tyagi, M.; Copley, J.; Brown, C.; Choi, J.; Lee, S.-H. Rotational Dynamics and Its Relation to the Photovoltaic Effect of CH3NH3PbI3 Perovskite. 2015, preprint arXiv:1506.02205.
50. Cringus, D.; Jansen, T. L. C.; Pshenichnikov, M. S.; Wiersma, D. A. Ultrafast Anisotropy Dynamics of Water Molecules Dissolved in Acetonitrile J. Chem. Phys. 2007, 127, 084507 10.1063/1.2771178
51. Bakulin, A. A.; Cringus, D.; Pieniazek, P. A.; Skinner, J. L.; Jansen, T. L.; Pshenichnikov, M. S. Dynamics of Water Confined in Reversed Micelles: Multidimensional Vibrational Spectroscopy Study J. Phys. Chem. B 2013, 117, 15545-15558 10.1021/jp405853j
52. Woutersen, S.; Bakker, H. J. Resonant Intermolecular Transfer of Vibrational Energy in Liquid Water Nature 1999, 402, 507-509 10.1038/990058
53. Ji, M.; Gaffney, K. J. Orientational Relaxation Dynamics in Aqueous Ionic Solution: Polarization-Selective Two-Dimensional Infrared Study of Angular Jump-Exchange Dynamics in Aqueous 6m Naclo4 J. Chem. Phys. 2011, 134, 044516 10.1063/1.3530783
54. Quarti, C.; Grancini, G.; Mosconi, E.; Bruno, P.; Ball, J. M.; Lee, M. M.; Snaith, H. J.; Petrozza, A.; Angelis, F. D. The Raman Spectrum of the CH3NH3PbI3 Hybrid Perovskite: Interplay of Theory and Experiment J. Phys. Chem. Lett. 2014, 5, 279-284 10.1021/jz402589q