Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials

Neukirch, Amanda J.; Nie, Wanyi; Blancon, Jean-Christophe; Appavoo, Kannatassen; Tsai, Hsinhan; Sfeir, Matthew Y.; Katan, Claudine; Pedesseau, Laurent; Even, Jacky; Crochet, Jared J.; Gupta, Gautam; Mohite, Aditya D.; Tretiak, Sergei

doi:10.1021/acs.nanolett.6b01218

Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials

Journal Article · Wed May 25 00:00:00 EDT 2016 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.6b01218· OSTI ID:1336128

^[1]; ^[2]; ^[3]; Appavoo, Kannatassen ^[4]; ^[2]; Sfeir, Matthew Y. ^[4]; Katan, Claudine ^[5]; Pedesseau, Laurent ^[6]; Even, Jacky ^[6]; ^[3]; Gupta, Gautam ^[2]; ^[2]; ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Physics adn Chemistry of Materials
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Physics and Application
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Physical Chemistry and Applied Spectroscopy
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
Univ. of Rennes (France). Inst. of Chemical Sciences
National Center for Scientific Research (CNRS), Rennes (France). Optical Functions for Information Technology

Solution-processed organometallic perovskites have rapidly developed into a top candidate for the active layer of photovoltaic devices. In spite of the remarkable progress associated with perovskite materials, many questions about the fundamental photophysical processes taking place in these devices, remain open. High on the list of unexplained phenomena are very modest mobilities despite low charge carrier effective masses. Moreover, experiments elucidate unique degradation of photocurrent affecting stable operation of perovskite solar cells. These puzzles suggest that, while ionic hybrid perovskite devices may have efficiencies on par with conventional Si and GaAs devices, they exhibit more complicated charge transport phenomena. We report the results from an in-depth computational study of small polaron formation, electronic structure, charge density, and reorganization energies using both periodic boundary conditions and isolated structures. Using the hybrid density functional theory, we found that volumetric strain in a CsPbI₃ cluster creates a polaron with binding energy of around 300 and 900 meV for holes and electrons, respectively. In the MAPbI₃ (MA = CH₃NH₃) cluster, both volumetric strain and MA reorientation effects lead to larger binding energies at around 600 and 1300 meV for holes and electrons, respectively. Such large reorganization energies suggest appearance of small polarons in organometallic perovskite materials. Furthermore, the fact that both volumetric lattice strain and MA molecular rotational degrees of freedom can cooperate to create and stabilize polarons indicates that in order to mitigate this problem, formamidinium (FA = HC(NH₂)₂) and cesium (Cs) based crystals and alloys, are potentially better materials for solar cell and other optoelectronic applications.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials; Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1336128

Alternate ID(s):: OSTI ID: 1357115

Report Number(s):: BNL--112594-2016-JA; LA-UR--16-21882; KC0403020

Journal Information:: Nano Letters, Journal Name: Nano Letters Journal Issue: 6 Vol. 16; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (53)

The Effects of Electronic Impurities and Electron-Hole Recombination Dynamics on Large-Grain Organic-Inorganic Perovskite Photovoltaic Efficiencies Blancon, Jean-Christophe; Nie, Wanyi; Neukirch, Amanda J. Advanced Functional Materials, Vol. 26, Issue 24 https://doi.org/10.1002/adfm.201505324	journal	April 2016
Perovskite Photovoltaics with Outstanding Performance Produced by Chemical Conversion of Bilayer Mesostructured Lead Halide/TiO ₂ Films Yi, Chenyi; Li, Xiong; Luo, Jingshan Advanced Materials, Vol. 28, Issue 15 https://doi.org/10.1002/adma.201506049	journal	February 2016
Electron Transfer Reactions in Chemistry: Theory and Experiment (Nobel Lecture) Marcus, Rudolph A. Angewandte Chemie International Edition in English, Vol. 32, Issue 8 https://doi.org/10.1002/anie.199311113	journal	August 1993
Effect of trans - and cis -isomeric defects on the localization of the charged excitations in π-conjugated organic polymers Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei Journal of Polymer Science Part B: Polymer Physics, Vol. 51, Issue 12 https://doi.org/10.1002/polb.23291	journal	April 2013
Studies of polaron motion Holstein, T. Annals of Physics, Vol. 8, Issue 3 https://doi.org/10.1016/0003-4916(59)90003-X	journal	November 1959
Dielectric study of CH3NH3PbX3 (X = Cl, Br, I) Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi Journal of Physics and Chemistry of Solids, Vol. 53, Issue 7 https://doi.org/10.1016/0022-3697(92)90121-S	journal	July 1992
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
Solid-State Physics Perspective on Hybrid Perovskite Semiconductors Even, Jacky; Pedesseau, Laurent; Katan, Claudine The Journal of Physical Chemistry C, Vol. 119, Issue 19 https://doi.org/10.1021/acs.jpcc.5b00695	journal	April 2015
Pedestrian Guide to Symmetry Properties of the Reference Cubic Structure of 3D All-Inorganic and Hybrid Perovskites Even, J. The Journal of Physical Chemistry Letters, Vol. 6, Issue 12 https://doi.org/10.1021/acs.jpclett.5b00905	journal	June 2015
Are Mobilities in Hybrid Organic–Inorganic Halide Perovskites Actually “High”? Brenner, Thomas M.; Egger, David A.; Rappe, Andrew M. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02390	journal	November 2015
Charge Carriers in Hybrid Organic–Inorganic Lead Halide Perovskites Might Be Protected as Large Polarons Zhu, X. -Y.; Podzorov, V. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02462	journal	November 2015
Back to the Photovoltaic Future with Perovskites Kamat, Prashant V. The Journal of Physical Chemistry Letters, Vol. 6, Issue 23 https://doi.org/10.1021/acs.jpclett.5b02524	journal	November 2015
Cesium Lead Halide Perovskites with Improved Stability for Tandem Solar Cells Beal, Rachel E.; Slotcavage, Daniel J.; Leijtens, Tomas The Journal of Physical Chemistry Letters, Vol. 7, Issue 5 https://doi.org/10.1021/acs.jpclett.6b00002	journal	February 2016
Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH ₃ NH ₃ PbI ₃ Zheng, Fan; Tan, Liang Z.; Liu, Shi Nano Letters, Vol. 15, Issue 12 https://doi.org/10.1021/acs.nanolett.5b01854	journal	November 2015
Rashba and Dresselhaus Effects in Hybrid Organic–Inorganic Perovskites: From Basics to Devices Kepenekian, Mikaël; Robles, Roberto; Katan, Claudine ACS Nano, Vol. 9, Issue 12 https://doi.org/10.1021/acsnano.5b04409	journal	September 2015
Role of Geometric Distortion and Polarization in Localizing Electronic Excitations in Conjugated Polymers Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei Journal of Chemical Theory and Computation, Vol. 9, Issue 2 https://doi.org/10.1021/ct300837d	journal	December 2012
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
Analysis of Multivalley and Multibandgap Absorption and Enhancement of Free Carriers Related to Exciton Screening in Hybrid Perovskites Even, Jacky; Pedesseau, Laurent; Katan, Claudine The Journal of Physical Chemistry C, Vol. 118, Issue 22 https://doi.org/10.1021/jp503337a	journal	May 2014
Thermal Effects on CH ₃ NH ₃ PbI ₃ Perovskite from Ab Initio Molecular Dynamics Simulations Carignano, Marcelo A.; Kachmar, Ali; Hutter, Jürg The Journal of Physical Chemistry C, Vol. 119, Issue 17 https://doi.org/10.1021/jp510568n	journal	March 2015
Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites Walsh, Aron The Journal of Physical Chemistry C, Vol. 119, Issue 11 https://doi.org/10.1021/jp512420b	journal	February 2015
Methylammonium Lead Bromide Perovskite-Based Solar Cells by Vapor-Assisted Deposition Sheng, Rui; Ho-Baillie, Anita; Huang, Shujuan The Journal of Physical Chemistry C, Vol. 119, Issue 7 https://doi.org/10.1021/jp512936z	journal	February 2015
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model Barone, Vincenzo; Cossi, Maurizio The Journal of Physical Chemistry A, Vol. 102, Issue 11 https://doi.org/10.1021/jp9716997	journal	March 1998
Localization of Electronic Excitations in Conjugated Polymers Studied by DFT Nayyar, Iffat H.; Batista, Enrique R.; Tretiak, Sergei The Journal of Physical Chemistry Letters, Vol. 2, Issue 6 https://doi.org/10.1021/jz101740w	journal	February 2011
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz401532q	journal	August 2013
Photoinduced Giant Dielectric Constant in Lead Halide Perovskite Solar Cells Juarez-Perez, Emilio J.; Sanchez, Rafael S.; Badia, Laura The Journal of Physical Chemistry Letters, Vol. 5, Issue 13 https://doi.org/10.1021/jz5011169	journal	June 2014
Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites Liu, Shi; Zheng, Fan; Koocher, Nathan Z. The Journal of Physical Chemistry Letters, Vol. 6, Issue 4 https://doi.org/10.1021/jz502666j	journal	February 2015
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500390f	journal	April 2014
Nanoscale Charge Localization Induced by Random Orientations of Organic Molecules in Hybrid Perovskite CH ₃ NH ₃ PbI ₃ Ma, Jie; Wang, Lin-Wang Nano Letters, Vol. 15, Issue 1 https://doi.org/10.1021/nl503494y	journal	December 2014
Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties Brenner, Thomas M.; Egger, David A.; Kronik, Leeor Nature Reviews Materials, Vol. 1, Issue 1 https://doi.org/10.1038/natrevmats.2015.7	journal	January 2016
Light-activated photocurrent degradation and self-healing in perovskite solar cells Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda J. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11574	journal	May 2016
Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites Miyata, Atsuhiko; Mitioglu, Anatolie; Plochocka, Paulina Nature Physics, Vol. 11, Issue 7 https://doi.org/10.1038/nphys3357	journal	June 2015
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04467	journal	March 2014
Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics Quarti, Claudio; Mosconi, Edoardo; De Angelis, Filippo Physical Chemistry Chemical Physics, Vol. 17, Issue 14 https://doi.org/10.1039/C5CP00599J	journal	January 2015
Determination of the exciton binding energy and effective masses for methylammonium and formamidinium lead tri-halide perovskite semiconductors Galkowski, Krzysztof; Mitioglu, Anatolie; Miyata, Atsuhiko Energy & Environmental Science, Vol. 9, Issue 3 https://doi.org/10.1039/C5EE03435C	journal	January 2016
Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency Saliba, Michael; Matsui, Taisuke; Seo, Ji-Youn Energy & Environmental Science, Vol. 9, Issue 6 https://doi.org/10.1039/C5EE03874J	journal	January 2016
Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites Even, J.; Carignano, M.; Katan, C. Nanoscale, Vol. 8, Issue 12 https://doi.org/10.1039/C5NR06386H	journal	January 2016
6.5% efficient perovskite quantum-dot-sensitized solar cell Im, Jeong-Hyeok; Lee, Chang-Ryul; Lee, Jin-Wook Nanoscale, Vol. 3, Issue 10, p. 4088-4093 https://doi.org/10.1039/c1nr10867k	journal	January 2011
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
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Electrons in lattice fields Fröhlich, H. Advances in Physics, Vol. 3, Issue 11, p. 325-361 https://doi.org/10.1080/00018735400101213	journal	July 1954
Fröhlich polaron and bipolaron: recent developments Devreese, Jozef T.; Alexandrov, Alexandre S. Reports on Progress in Physics, Vol. 72, Issue 6 https://doi.org/10.1088/0034-4885/72/6/066501	journal	May 2009
Fröhlich polarons from 0D to 3D: concepts and recent developments Devreese, J. T. Journal of Physics: Condensed Matter, Vol. 19, Issue 25 https://doi.org/10.1088/0953-8984/19/25/255201	journal	May 2007
Small polarons in real crystals: concepts and problems Shluger, A. L.; Stoneham, A. M. Journal of Physics: Condensed Matter, Vol. 5, Issue 19 https://doi.org/10.1088/0953-8984/5/19/007	journal	May 1993
Diagrammatic Monte Carlo study of the acoustic and the Bose–Einstein condensate polaron Vlietinck, Jonas; Casteels, Wim; Houcke, Kris Van New Journal of Physics, Vol. 17, Issue 3 https://doi.org/10.1088/1367-2630/17/3/033023	journal	March 2015
Slow Electrons in a Polar Crystal Feynman, R. P. Physical Review, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRev.97.660	journal	February 1955
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Self-consistent relativistic band structure of the CH 3 NH 3 PbI 3 perovskite Menéndez-Proupin, E.; Palacios, P.; Wahnón, P. Physical Review B, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevB.90.045207	journal	July 2014
Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO 2 Muñoz Ramo, D.; Shluger, A. L.; Gavartin, J. L. Physical Review Letters, Vol. 99, Issue 15 https://doi.org/10.1103/PhysRevLett.99.155504	journal	October 2007
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
A hole-conductor-free, fully printable mesoscopic perovskite solar cell with high stability Mei, A.; Li, X.; Liu, L. Science, Vol. 345, Issue 6194, p. 295-298 https://doi.org/10.1126/science.1254763	journal	July 2014
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
A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells McMeekin, D. P.; Sadoughi, G.; Rehman, W. Science, Vol. 351, Issue 6269 https://doi.org/10.1126/science.aad5845	journal	January 2016

Cited By (71)

Large (bi)Polarons for Novel Energy Conversion and Superconductivity Emin, David Journal of Superconductivity and Novel Magnetism, Vol. 33, Issue 1 https://doi.org/10.1007/s10948-019-05299-y	journal	October 2019
Static and Dynamic Disorder in Triple-Cation Hybrid Perovskites Baranowski, M.; Urban, J. M.; Zhang, N. The Journal of Physical Chemistry C, Vol. 122, Issue 30 https://doi.org/10.1021/acs.jpcc.8b05222	journal	July 2018
Narrow Linewidth Excitonic Emission in Organic–Inorganic Lead Iodide Perovskite Single Crystals Diab, Hiba; Trippé-Allard, Gaëlle; Lédée, Ferdinand The Journal of Physical Chemistry Letters, Vol. 7, Issue 24 https://doi.org/10.1021/acs.jpclett.6b02261	journal	November 2016
Tailoring Hot Exciton Dynamics in 2D Hybrid Perovskites through Cation Modification Straus, Daniel B.; Hurtado Parra, Sebastian; Iotov, Natasha ACS Nano, Vol. 14, Issue 3 https://doi.org/10.1021/acsnano.0c00037	journal	March 2020
Strong Carrier–Phonon Coupling in Lead Halide Perovskite Nanocrystals Iaru, Claudiu M.; Geuchies, Jaco J.; Koenraad, Paul M. ACS Nano, Vol. 11, Issue 11 https://doi.org/10.1021/acsnano.7b05033	journal	September 2017
Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite Park, Myeongkee; Neukirch, Amanda J.; Reyes-Lillo, Sebastian E. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04946-7	journal	June 2018
UV Degradation and Recovery of Perovskite Solar Cells Lee, Sang-Won; Kim, Seongtak; Bae, Soohyun Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep38150	journal	December 2016
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
Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy Santomauro, Fabio G.; Grilj, Jakob; Mewes, Lars ETH Zurich https://doi.org/10.3929/ethz-b-000125056	text	January 2017
Large Polaron Generation and Dynamics in 3D Metal-Halide Perovskites Wong, Walter P. D.; Yin, Jun; Chaudhary, Bhumika arXiv https://doi.org/10.48550/arxiv.1905.11704	preprint	January 2019
Photoinduced phase separation in the lead halides is a polaronic effect Limmer, David T.; Ginsberg, Naomi S. arXiv https://doi.org/10.48550/arxiv.2001.01677	text	January 2020
Cation Dynamics in Hybrid Halide Perovskites Mozur, Eve M.; Neilson, James R. arXiv https://doi.org/10.48550/arxiv.2012.05115	preprint	January 2020
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe Columbia University https://doi.org/10.7916/d8sr0bbc	text	January 2017
Photostriction of CH ₃ NH ₃ PbBr ₃ Perovskite Crystals Wei, Tzu-Chiao; Wang, Hsin-Ping; Li, Ting-You Advanced Materials, Vol. 29, Issue 35 https://doi.org/10.1002/adma.201701789	journal	July 2017
Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide Nie, Wanyi; Tsai, Hsinhan; Blancon, Jean-Christophe Advanced Materials, Vol. 30, Issue 5 https://doi.org/10.1002/adma.201703879	journal	December 2017
Terahertz Emission from Hybrid Perovskites Driven by Ultrafast Charge Separation and Strong Electron-Phonon Coupling Guzelturk, Burak; Belisle, Rebecca A.; Smith, Matthew D. Advanced Materials, Vol. 30, Issue 11 https://doi.org/10.1002/adma.201704737	journal	January 2018
What Remains Unexplained about the Properties of Halide Perovskites? Egger, David A.; Bera, Achintya; Cahen, David Advanced Materials, Vol. 30, Issue 20 https://doi.org/10.1002/adma.201800691	journal	March 2018
Excitations Partition into Two Distinct Populations in Bulk Perovskites Wang, Lili; Brawand, Nicholas P.; Vörös, Márton Advanced Optical Materials, Vol. 6, Issue 5 https://doi.org/10.1002/adom.201700975	journal	January 2018
Recent Progress in Metal Halide Perovskite Micro‐ and Nanolasers Wei, Qi; Li, Xiaojun; Liang, Chao Advanced Optical Materials, Vol. 7, Issue 17 https://doi.org/10.1002/adom.201900080	journal	April 2019
Light‐Ferroic Interaction in Hybrid Organic–Inorganic Perovskites Liu, Yongtao; Ievlev, Anton V.; Collins, Liam Advanced Optical Materials, Vol. 7, Issue 23 https://doi.org/10.1002/adom.201901451	journal	September 2019
Enhanced Charge Transport in Hybrid Perovskite Field‐Effect Transistors via Microstructure Control Zeidell, Andrew M.; Tyznik, Colin; Jennings, Laura Advanced Electronic Materials, Vol. 4, Issue 12 https://doi.org/10.1002/aelm.201800316	journal	September 2018
Dielectric Response: Answer to Many Questions in the Methylammonium Lead Halide Solar Cell Absorbers Anusca, Irina; Balčiūnas, Sergejus; Gemeiner, Pascale Advanced Energy Materials, Vol. 7, Issue 19 https://doi.org/10.1002/aenm.201700600	journal	May 2017
How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites Nan, Guangjun; Zhang, Xu; Abdi-Jalebi, Mojtaba Advanced Energy Materials, Vol. 8, Issue 13 https://doi.org/10.1002/aenm.201702754	journal	January 2018
A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells Myung, Chang Woo; Yun, Jeonghun; Lee, Geunsik Advanced Energy Materials, Vol. 8, Issue 14 https://doi.org/10.1002/aenm.201702898	journal	January 2018
Light-Induced Degradation of Perovskite Solar Cells: The Influence of 4-Tert-Butyl Pyridine and Gold Bastos, João P.; Paetzold, Ulrich W.; Gehlhaar, Robert Advanced Energy Materials, Vol. 8, Issue 23 https://doi.org/10.1002/aenm.201800554	journal	May 2018
Correlating Phase Behavior with Photophysical Properties in Mixed‐Cation Mixed‐Halide Perovskite Thin Films Greenland, Claire; Shnier, Adam; Rajendran, Sai K. Advanced Energy Materials, Vol. 10, Issue 4 https://doi.org/10.1002/aenm.201901350	journal	December 2019
Polarons in Metal Halide Perovskites Meggiolaro, Daniele; Ambrosio, Francesco; Mosconi, Edoardo Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201902748	journal	April 2020
A‐site Cation Engineering for Highly Efficient MAPbI ₃ Single‐Crystal X‐ray Detector Huang, Yanmin; Qiao, Lu; Jiang, Yuanzhi Angewandte Chemie, Vol. 131, Issue 49 https://doi.org/10.1002/ange.201911281	journal	October 2019
A‐site Cation Engineering for Highly Efficient MAPbI ₃ Single‐Crystal X‐ray Detector Huang, Yanmin; Qiao, Lu; Jiang, Yuanzhi Angewandte Chemie International Edition, Vol. 58, Issue 49 https://doi.org/10.1002/anie.201911281	journal	December 2019
Hot Polarons with Trapped Excitons and Octahedra‐Twist Phonons in CH ₃ NH ₃ PbBr ₃ Hybrid Perovskite Nanowires Song, Feilong; Qian, Chenjiang; Wang, Yunuan Laser & Photonics Reviews, Vol. 14, Issue 1 https://doi.org/10.1002/lpor.201900267	journal	November 2019
Analysis of the low-temperature dielectric relaxation in $$\hbox {CH}_{3}\hbox {NH}_{3}\hbox {PbI}_{3}$$ CH 3 NH 3 PbI 3 partially substituted with Sn and Ba Padchasri, Jintara; Rujirawat, Saroj; Yimnirun, Rattikorn Applied Physics A, Vol. 124, Issue 12 https://doi.org/10.1007/s00339-018-2226-9	journal	November 2018
Polaronic transport in CH3NH3PbI3 single crystals Jin, Lei; Qian, Yuqin; Zhang, Yipei Journal of Materials Science: Materials in Electronics, Vol. 31, Issue 3 https://doi.org/10.1007/s10854-019-02713-y	journal	December 2019
Entropy in halide perovskites Katan, Claudine; Mohite, Aditya D.; Even, Jacky Nature Materials, Vol. 17, Issue 5 https://doi.org/10.1038/s41563-018-0070-0	journal	April 2018
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites Thouin, Félix; Valverde-Chávez, David A.; Quarti, Claudio Nature Materials, Vol. 18, Issue 4 https://doi.org/10.1038/s41563-018-0262-7	journal	January 2019
The ground exciton state of formamidinium lead bromide perovskite nanocrystals is a singlet dark state Tamarat, Philippe; Bodnarchuk, Maryna I.; Trebbia, Jean-Baptiste Nature Materials, Vol. 18, Issue 7 https://doi.org/10.1038/s41563-019-0364-x	journal	May 2019
Optical phonons in methylammonium lead halide perovskites and implications for charge transport Sendner, Michael; Nayak, Pabitra K.; Egger, David A. Materials Horizons, Vol. 3, Issue 6 https://doi.org/10.1039/c6mh00275g	journal	January 2016
Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH ₃ NH ₃ PbI ₃ Kang, Byungkyun; Biswas, Koushik Physical Chemistry Chemical Physics, Vol. 19, Issue 40 https://doi.org/10.1039/c7cp04417h	journal	January 2017
Hot kinetic model as a guide to improve organic photovoltaic materials Sosorev, Andrey Yu.; Godovsky, Dmitry Yu.; Paraschuk, Dmitry Yu. Physical Chemistry Chemical Physics, Vol. 20, Issue 5 https://doi.org/10.1039/c7cp06158g	journal	January 2018
Relaxor-like and switchable dielectric behavior in a rare noncentrosymmetric 3D iodoargentate hybrid Yu, Shan-Shan; Liu, Shao-Xian; Zhu, Yi-Xiao RSC Advances, Vol. 7, Issue 89 https://doi.org/10.1039/c7ra11033b	journal	January 2017
Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites Laurita, Geneva; Fabini, Douglas H.; Stoumpos, Constantinos C. Chemical Science, Vol. 8, Issue 8 https://doi.org/10.1039/c7sc01429e	journal	January 2017
Polaron self-localization in white-light emitting hybrid perovskites Cortecchia, Daniele; Yin, Jun; Bruno, Annalisa Journal of Materials Chemistry C, Vol. 5, Issue 11 https://doi.org/10.1039/c7tc00366h	journal	January 2017
Iodine chemistry determines the defect tolerance of lead-halide perovskites Meggiolaro, Daniele; Motti, Silvia G.; Mosconi, Edoardo Energy & Environmental Science, Vol. 11, Issue 3 https://doi.org/10.1039/c8ee00124c	journal	January 2018
Large polaron formation and its effect on electron transport in hybrid perovskites Zheng, Fan; Wang, Lin-wang Energy & Environmental Science, Vol. 12, Issue 4 https://doi.org/10.1039/c8ee03369b	journal	January 2019
Bond valences and anharmonicity in vacancy-ordered double perovskite halides Maughan, Annalise E.; Paecklar, Arnold A.; Neilson, James R. Journal of Materials Chemistry C, Vol. 6, Issue 44 https://doi.org/10.1039/c8tc03527j	journal	January 2018
The competition between mechanical stability and charge carrier mobility in MA-based hybrid perovskites: insight from DFT Lee, Jung-Hoon; Deng, Zeyu; Bristowe, Nicholas C. Journal of Materials Chemistry C, Vol. 6, Issue 45 https://doi.org/10.1039/c8tc04750b	journal	January 2018
Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss Rana, Debkumar; Donfack, Patrice; Jovanov, Vladislav Physical Chemistry Chemical Physics, Vol. 21, Issue 38 https://doi.org/10.1039/c9cp03736e	journal	January 2019
Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite Uratani, Hiroki; Chou, Chien-Pin; Nakai, Hiromi Physical Chemistry Chemical Physics, Vol. 22, Issue 1 https://doi.org/10.1039/c9cp04739e	journal	January 2020
Organic molecule stabilized bismuth iodide nanoparticles: a hybrid system with multifunctional physical properties Ghosh, Sarit K.; Perla, Venkata K.; Mallick, Kaushik Physical Chemistry Chemical Physics, Vol. 22, Issue 6 https://doi.org/10.1039/c9cp06183e	journal	January 2020
Searching for stability at lower dimensions: current trends and future prospects of layered perovskite solar cells Thrithamarassery Gangadharan, Deepak; Ma, Dongling Energy & Environmental Science, Vol. 12, Issue 10 https://doi.org/10.1039/c9ee01591d	journal	January 2019
Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy Santomauro, Fabio G.; Grilj, Jakob; Mewes, Lars Structural Dynamics, Vol. 4, Issue 4 https://doi.org/10.1063/1.4971999	journal	July 2017
Barrier to recombination of oppositely charged large polarons Emin, David Journal of Applied Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.5019834	journal	February 2018
Proposed high-power beta cells from MgAlB ₁₄ -type icosahedral-boron semiconductors Emin, David AIP Advances, Vol. 9, Issue 5 https://doi.org/10.1063/1.5108742	journal	May 2019
Research progress on organic–inorganic halide perovskite materials and solar cells Ono, Luis K.; Qi, Yabing Journal of Physics D: Applied Physics, Vol. 51, Issue 9 https://doi.org/10.1088/1361-6463/aaa727	journal	February 2018
Modeling hybrid perovskites by molecular dynamics Mattoni, Alessandro; Filippetti, Alessio; Caddeo, Claudia Journal of Physics: Condensed Matter, Vol. 29, Issue 4 https://doi.org/10.1088/1361-648x/29/4/043001	journal	November 2016
Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective Lahnsteiner, Jonathan; Kresse, Georg; Kumar, Abhinav Physical Review B, Vol. 94, Issue 21 https://doi.org/10.1103/physrevb.94.214114	journal	December 2016
Calculating polaron mobility in halide perovskites Frost, Jarvist Moore Physical Review B, Vol. 96, Issue 19 https://doi.org/10.1103/physrevb.96.195202	journal	November 2017
Local Polar Fluctuations in Lead Halide Perovskite Crystals Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z. Physical Review Letters, Vol. 118, Issue 13 https://doi.org/10.1103/physrevlett.118.136001	journal	March 2017
Finite-temperature structure of the MAPbI 3 perovskite: Comparing density functional approximations and force fields to experiment Lahnsteiner, Jonathan; Kresse, Georg; Heinen, Jurn Physical Review Materials, Vol. 2, Issue 7 https://doi.org/10.1103/physrevmaterials.2.073604	journal	July 2018
Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites Leveillee, Joshua; Katan, Claudine; Zhou, Liujiang Physical Review Materials, Vol. 2, Issue 10 https://doi.org/10.1103/physrevmaterials.2.105406	journal	October 2018
Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites Wu, Xiaoxi; Tan, Liang Z.; Shen, Xiaozhe Science Advances, Vol. 3, Issue 7 https://doi.org/10.1126/sciadv.1602388	journal	July 2017
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X. -Y. Science Advances, Vol. 3, Issue 10 https://doi.org/10.1126/sciadv.1701469	journal	October 2017
Molecular behavior of zero-dimensional perovskites Yin, Jun; Maity, Partha; De Bastiani, Michele Science Advances, Vol. 3, Issue 12 https://doi.org/10.1126/sciadv.1701793	journal	December 2017
How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites Nan, G.; Zhang, X.; Abdi-Jalebi, M. Wiley https://doi.org/10.17863/cam.27214	journalarticle	January 2018
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites Srimath Kandada, Ajay Ram; Thouin, Felix; Valverde-Chavez, David Proceedings of the 1st Interfaces in Organic and Hybrid Thin-Film Optoelectronics https://doi.org/10.29363/nanoge.inform.2019.051	conference	January 2019
Local polar fluctuations in lead halide perovskite crystals Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z. arXiv https://doi.org/10.48550/arxiv.1604.08107	text	January 2016
Optical Phonons in Methylammonium Lead Halide Perovskites and Implications for Charge Transport Sendner, Michael; Nayak, Pabitra K.; Egger, David A. arXiv https://doi.org/10.48550/arxiv.1607.08541	text	January 2016
Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective Lahnsteiner, Jonathan; Kresse, Georg; Kumar, Abhinav arXiv https://doi.org/10.48550/arxiv.1608.04991	text	January 2016
Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy Santomauro, Fabio G.; Grilj, Jakob; Mewes, Lars arXiv https://doi.org/10.48550/arxiv.1610.02231	preprint	January 2016
Calculating polaron mobility in halide perovskites Frost, Jarvist Moore arXiv https://doi.org/10.48550/arxiv.1704.05404	text	January 2017
Hot Polarons with Trapped Excitons and Octahedra-Twist Phonons in CH3NH3PbBr3 Hybrid Perovskite Nanowires Song, Feilong; Qian, Chenjiang; Wang, Yunuan arXiv https://doi.org/10.48550/arxiv.1911.07551	text	January 2019
Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation Miyata, Kiyoshi; Atallah, Timothy Luke; Zhu, Xiaoyang Columbia University https://doi.org/10.7916/d8281kg3	text	January 2017

Similar Records

Geometry Distortion and Small Polaron Binding Energy Changes with Ionic Substitution in Halide Perovskites

Journal Article · Thu Dec 06 19:00:00 EST 2018 · Journal of Physical Chemistry Letters · OSTI ID:1487363

“Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

Journal Article · Wed Jan 19 19:00:00 EST 2022 · Applied Materials Today · OSTI ID:1981541

Related Subjects

36 MATERIALS SCIENCE
Center for Functional Nanomaterials
Energy Sciences
Inorganic and Physical Chemistry
Material Science
Organic and #8722
cation rotations
inorganic perovskite
organic-inorganic perovskite
photovoltaic
polaron

Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials

Citation Formats

References (53)

Cited By (71)

Similar Records

Related Subjects