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Title: Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites

Abstract

The role of organic molecular cations in the high-performance perovskite photovoltaic absorbers, methylammonium lead iodide (MAPbI3) and formamidinium lead iodide (FAPbI3), has been an enigmatic subject of great interest. Beyond aiding in the ease of processing of thin films for photovoltaic devices, there have been suggestions that many of the remarkable properties of the halide perovskites can be attributed to the dipolar nature and the dynamic behavior of these cations. Herein, we determine the dynamics of the molecular cations in FAPbI3 between 4 K and 340 K and the nature of their interaction with the surrounding inorganic cage using a combination of solid state nuclear magnetic resonance and dielectric spectroscopies, neutron scattering, calorimetry, and ab initio calculations. Detailed comparisons with the reported temperature dependence of the dynamics of MAPbI3 are then carried out which reveal the molecular ions in the two different compounds to exhibit very similar rotation rates (≈8 ps) at room temperature, despite differences in other temperature regimes. For FA, rotation about the N···N axis, which reorients the molecular dipole, is the dominant motion in all phases, with an activation barrier of ≈21 meV in the ambient phase, compared to ≈110 meV for the analogous dipole reorientation ofmore » MA. Geometrical frustration of the molecule–cage interaction in FAPbI3 produces a disordered γ-phase and subsequent glassy freezing at yet lower temperatures. Hydrogen bonds suggested by atom–atom distances from neutron total scattering experiments imply a substantial role for the molecules in directing structure and dictating properties. The temperature dependence of reorientation of the dipolar molecular cations systematically described here can clarify various hypotheses including those of large-polaron charge transport and fugitive electron spin polarization that have been invoked in the context of these unusual materials.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [5];  [1]; ORCiD logo [3];  [6]; ORCiD logo [7]
+ Show Author Affiliations
  1. Univ. of California, Santa Barbara, CA (United States). Dept. of Materials and Materials Research Lab.
  2. Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry
  3. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry and Argonne-Northwestern Solar Energy Research Center
  4. Bates College, Lewiston, ME (United States). Dept. of Chemistry and Biochemistry
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
  6. Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry and Dept. of Chemical Engineering
  7. Univ. of California, Santa Barbara, CA (United States). Dept. of Materials and Materials Research Lab.; Univ. of California, Santa Barbara, CA (United States). Dept. of Chemistry and Biochemistry
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1599744
Grant/Contract Number:  
SC0012541; DGE-1144085; AC05-00OR22725; AC02-06CH11357; DMR-1720256; CNS-0960316
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 139; Journal Issue: 46; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Fabini, Douglas H., Siaw, Ting Ann, Stoumpos, Constantinos C., Laurita, Geneva, Olds, Daniel, Page, Katharine, Hu, Jerry G., Kanatzidis, Mercouri G., Han, Songi, and Seshadri, Ram. Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites. United States: N. p., 2017. Web. doi:10.1021/jacs.7b09536.
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Fabini, Douglas H., Siaw, Ting Ann, Stoumpos, Constantinos C., Laurita, Geneva, Olds, Daniel, Page, Katharine, Hu, Jerry G., Kanatzidis, Mercouri G., Han, Songi, & Seshadri, Ram. Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites. United States. https://doi.org/10.1021/jacs.7b09536
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Fabini, Douglas H., Siaw, Ting Ann, Stoumpos, Constantinos C., Laurita, Geneva, Olds, Daniel, Page, Katharine, Hu, Jerry G., Kanatzidis, Mercouri G., Han, Songi, and Seshadri, Ram. Thu . "Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites". United States. https://doi.org/10.1021/jacs.7b09536. https://www.osti.gov/servlets/purl/1599744.
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@article{osti_1599744,
title = {Universal Dynamics of Molecular Reorientation in Hybrid Lead Iodide Perovskites},
author = {Fabini, Douglas H. and Siaw, Ting Ann and Stoumpos, Constantinos C. and Laurita, Geneva and Olds, Daniel and Page, Katharine and Hu, Jerry G. and Kanatzidis, Mercouri G. and Han, Songi and Seshadri, Ram},
abstractNote = {The role of organic molecular cations in the high-performance perovskite photovoltaic absorbers, methylammonium lead iodide (MAPbI3) and formamidinium lead iodide (FAPbI3), has been an enigmatic subject of great interest. Beyond aiding in the ease of processing of thin films for photovoltaic devices, there have been suggestions that many of the remarkable properties of the halide perovskites can be attributed to the dipolar nature and the dynamic behavior of these cations. Herein, we determine the dynamics of the molecular cations in FAPbI3 between 4 K and 340 K and the nature of their interaction with the surrounding inorganic cage using a combination of solid state nuclear magnetic resonance and dielectric spectroscopies, neutron scattering, calorimetry, and ab initio calculations. Detailed comparisons with the reported temperature dependence of the dynamics of MAPbI3 are then carried out which reveal the molecular ions in the two different compounds to exhibit very similar rotation rates (≈8 ps) at room temperature, despite differences in other temperature regimes. For FA, rotation about the N···N axis, which reorients the molecular dipole, is the dominant motion in all phases, with an activation barrier of ≈21 meV in the ambient phase, compared to ≈110 meV for the analogous dipole reorientation of MA. Geometrical frustration of the molecule–cage interaction in FAPbI3 produces a disordered γ-phase and subsequent glassy freezing at yet lower temperatures. Hydrogen bonds suggested by atom–atom distances from neutron total scattering experiments imply a substantial role for the molecules in directing structure and dictating properties. The temperature dependence of reorientation of the dipolar molecular cations systematically described here can clarify various hypotheses including those of large-polaron charge transport and fugitive electron spin polarization that have been invoked in the context of these unusual materials.},
doi = {10.1021/jacs.7b09536},
journal = {Journal of the American Chemical Society},
number = 46,
volume = 139,
place = {United States},
year = {Thu Nov 02 00:00:00 EDT 2017},
month = {Thu Nov 02 00:00:00 EDT 2017}
}
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  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188
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