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  Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects

Li, J., Bouchard, M., Reiss, P., Aldakov, D., Pouget, S., Demadrille, R., et al. (2018). Activation Energy of Organic Cation Rotation in CH3NH3PbI3 and CD3NH3PbI3: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. The Journal of Physical Chemistry Letters, 9, 3969-3977. doi:10.1021/acs.jpclett.8b01321.

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Datensatz-Permalink: http://hdl.handle.net/21.11116/0000-0001-AE9A-E Versions-Permalink: http://hdl.handle.net/21.11116/0000-0001-AE9B-D
Genre: Zeitschriftenartikel

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 Urheber:
Li, Jingrui1, Autor
Bouchard, Mathilde2, Autor
Reiss, Peter2, Autor
Aldakov, Dmitry2, Autor
Pouget, Stéphanie2, Autor
Demadrille, Renaud2, Autor
Aumaitre, Cyril2, Autor
Frick, Bernhard3, Autor
Djurado, David2, Autor
Rossi, Mariana4, Autor              
Rinke, Patrick1, Autor
Affiliations:
1Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland, escidoc:persistent22              
2Université Grenoble-Alpes, CEA, CNRS, INAC/SyMMES, CEA Grenoble, 17 Avenue des Martyrs, 38054, Grenoble, France, escidoc:persistent22              
3Institut Laue Langevin, 71 Avenue des Martyrs, 38042, Grenoble, France, escidoc:persistent22              
4Theory, Fritz Haber Institute, Max Planck Society, escidoc:634547              

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 Zusammenfassung: The motion of CH3NH3+ cations in the low-temperature phase of the promising photovoltaic material methylammonium lead triiodide (CH3NH3PbI3) is investigated experimentally as well as theoretically, with a particular focus on the activation energy. Inelastic and quasi-elastic neutron scattering measurements reveal an activation energy of ∼48 meV. Through a combination of experiments and first-principles calculations, we attribute this activation energy to the relative rotation of CH3 against an NH3 group that stays bound to the inorganic cage. The inclusion of nuclear quantum effects through path integral molecular dynamics gives an activation energy of ∼42 meV, in good agreement with the neutron scattering experiments. For deuterated samples (CD3NH3PbI3), both theory and experiment observe a higher activation energy for the rotation of CD3 against NH3, which results from the smaller nuclear quantum effects in CD3. The rotation of the NH3 group, which is bound to the inorganic cage via strong hydrogen bonding, is unlikely to occur at low temperatures due to its high energy barrier of ∼120 meV.

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Sprache(n): eng - Englisch
 Datum: 2018-04-262018-06-302018-07-01
 Publikationsstatus: Online publiziert
 Seiten: 9
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/acs.jpclett.8b01321
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry Letters
  Kurztitel : J. Phys. Chem. Lett.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Washington, DC : American Chemical Society
Seiten: 9 Band / Heft: 9 Artikelnummer: - Start- / Endseite: 3969 - 3977 Identifikator: CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/1948-7185