Nanoscale Phase Segregation in Supramolecular π‑Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography
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Hope, Michael A.1
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Nakamura, Toru2
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Ahlawat, Paramvir3
- Mishra, Aditya1
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Cordova, Manuel1
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Jahanbakhshi, Farzaneh3
- Mladenović, Marko3
- Runjhun, Rashmi2
- Merten, Lena4
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Hinderhofer, Alexander4
- Carlsen, Brian I.5
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Kubicki, Dominik J.1
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Gershoni-Poranne, Renana6
- Schneeberger, Thomas2
- Carbone, Loï C.2
- Liu, Yuhang2
- Zakeeruddin, Shaik M.2
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Lewinski, Janusz7
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Hagfeldt, Anders5
- Schreiber, Frank4
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Rothlisberger, Ursula3
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Grätzel, Michael2
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Milić, Jovana V.2
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Emsley, Lyndon1
- 1. Laboratory of Magnetic Resonance, École Polytechnique Fédérale de Lausanne, Switzerland
- 2. Laboratory of Photonics and Interfaces, École Polytechnique Fédérale de Lausanne, Switzerland
- 3. Laboratory of Computational Chemistry and Biochemistry, École Polytechnique Fédérale de Lausanne, Switzerland
- 4. Institut für Angewandte Physik, Universität Tübingen, 72076 Tübingen, Germany
- 5. Laboratory of Photomolecular Science, École Polytechnique Fédérale de Lausanne, Switzerland
- 6. Laboratory of Chemistry and Applied Biosciences, ETH Zurich, Switzerland.
- 7. Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw 01-224, Poland
Description
Raw and processed NMR data, molecular dynamics data, structure files, photovoltaic data, and additional characterisation data for Nanoscale Phase Segregation in Supramolecular π‑Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography, DOI: 10.1021/jacs.0c11563. For more details see README file.
NMR_data.zip: Raw and processed NMR data in the file structure of the TopSpin software, which is available from Bruker.
NMR_calculations.zip: The input and output Quantum Espresso files are given for both the single point (*.scf.in and *.scf.out) and NMR calculations (*.nmr.in and *.nmr.out).
cif_files_all_structures.zip: All structures in cif format.
MD_*.zip: MD trajectories of (PEA)2PbI4, (FEA)2PbI4 and configuration 1 of (PF)2PbI4. The full trajectories are given in dcd format which can be opened using the VMD software. The trajectories are also shown as movies.
PV+characterisation.zip: The data for the photovoltaic analysis, XPS spectra and XRD patterns in Excel format.
Files
cif_files_all_structures.zip
Files
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Additional details
Related works
- Is documented by
- 10.1021/jacs.0c11563 (DOI)