A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI 3

Author:

Ahlawat Paramvir1ORCID,Hinderhofer Alexander2ORCID,Alharbi Essa A.3,Lu Haizhou34ORCID,Ummadisingu Amita3ORCID,Niu Haiyang56ORCID,Invernizzi Michele567ORCID,Zakeeruddin Shaik Mohammed3ORCID,Dar M. Ibrahim38ORCID,Schreiber Frank2ORCID,Hagfeldt Anders49ORCID,Grätzel Michael3ORCID,Rothlisberger Ursula1ORCID,Parrinello Michele567ORCID

Affiliation:

1. Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

2. Institut für Angewandte Physik, Universität Tübingen, 72076 Tübingen, Germany.

3. Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland.

4. Laboratory of Photomolecular Science, Institute of Chemical Sciences Engineering, EPFL, CH-1015 Lausanne, Switzerland.

5. Department of Chemistry and Applied Biosciences, ETH Zürich, 8092 Zürich, Switzerland.

6. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera italiana, Via G. Buffi 13, 6900 Lugano, Switzerland.

7. Italian Institute of Technology, Via Morego 30, 16163 Genova, Italy.

8. Cavendish Laboratory, Department of Physics, University of Cambridge, CB3 0HE, United Kingdom.

9. Department of Chemistry, Ångström Laboratory, Uppsala University, Box 523, SE-751 20 Uppsala, Sweden.

Abstract

Simulations and experiments enable low-temperature crystallization of phase-pure α-FAPbI 3 .

Funder

European Research Council

Swiss National Science Foundation

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

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