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A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure alpha-FAPbI3

Ahlawat, Paramvir (författare)
Ecole Polytech Fed Lausanne EPFL, Lab Computat Chem & Biochem, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
Hinderhofer, Alexander (författare)
Univ Tubingen, Inst Angew Phys, D-72076 Tubingen, Germany.
Alharbi, Essa A. (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
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Lu, Haizhou (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.;Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci Engn, CH-1015 Lausanne, Switzerland.
Ummadisingu, Amita (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
Niu, Haiyang (författare)
Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-8092 Zurich, Switzerland.;Univ Svizzera Italiana, Fac Informat, Ist Sci Computaz, Via G Buffi 13, CH-6900 Lugano, Switzerland.
Invernizzi, Michele (författare)
Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-8092 Zurich, Switzerland.;Univ Svizzera Italiana, Fac Informat, Ist Sci Computaz, Via G Buffi 13, CH-6900 Lugano, Switzerland.;Italian Inst Technol, Via Morego 30, I-16163 Genoa, Italy.
Zakeeruddin, Shaik Mohammed (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
Dar, M. Ibrahim (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.;Univ Cambridge, Dept Phys, Cavendish Lab, Cambridge CB3 0HE, England.
Schreiber, Frank (författare)
Univ Tubingen, Inst Angew Phys, D-72076 Tubingen, Germany.
Hagfeldt, Anders (författare)
Uppsala universitet,Fysikalisk kemi,Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci Engn, CH-1015 Lausanne, Switzerland.
Graetzel, Michael (författare)
Ecole Polytech Fed Lausanne, Lab Photon & Interfaces, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
Rothlisberger, Ursula (författare)
Ecole Polytech Fed Lausanne EPFL, Lab Computat Chem & Biochem, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland.
Parrinello, Michele (författare)
Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-8092 Zurich, Switzerland.;Univ Svizzera Italiana, Fac Informat, Ist Sci Computaz, Via G Buffi 13, CH-6900 Lugano, Switzerland.;Italian Inst Technol, Via Morego 30, I-16163 Genoa, Italy.
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Ecole Polytech Fed Lausanne EPFL, Lab Computat Chem & Biochem, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland Univ Tubingen, Inst Angew Phys, D-72076 Tubingen, Germany. (creator_code:org_t)
American Association for the Advancement of Science (AAAS), 2021
2021
Engelska.
Ingår i: Science Advances. - : American Association for the Advancement of Science (AAAS). - 2375-2548. ; 7:17
Relaterad länk:
https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
https://www.science....
https://urn.kb.se/re...
https://doi.org/10.1...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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  • It is well established that the lack of understanding the crystallization process in a two-step sequential deposition has a direct impact on efficiency, stability, and reproducibility of perovskite solar cells. Here, we try to understand the solid-solid phase transition occurring during the two-step sequential deposition of methylammonium lead iodide and formamidinium lead iodide. Using metadynamics, x-ray diffraction, and Raman spectroscopy, we reveal the microscopic details of this process. We find that the formation of perovskite proceeds through intermediate structures and report polymorphs found for methylammonium lead iodide and formamidinium lead iodide. From simulations, we discover a possible crystallization pathway for the highly efficient metastable alpha phase of formamidinium lead iodide. Guided by these simulations, we perform experiments that result in the low-temperature crystallization of phase-pure alpha-formamidinium lead iodide.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

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