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

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

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1336128

Alternate ID(s):: OSTI ID: 1357115

Report Number(s):: BNL--112594-2016-JA; 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

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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

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