Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites

Menno Bokdam; Jonathan Lahnsteiner; D. D. Sarma

doi:10.1021/acs.jpcc.1c06835

Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites

Menno Bokdam (Corresponding author)
, Jonathan Lahnsteiner
, D. D. Sarma

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Pages (from-to)	21077-21086
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	125
Issue number	38
DOIs	https://doi.org/10.1021/acs.jpcc.1c06835
Publication status	Published - 30 Sept 2021

Funding

M.B. and J.L. gratefully acknowledge funding by the Austrian Science Fund (FWF): P 30316-N27. Computations were partly performed on the Vienna Scientific Cluster VSC3 and on the Dutch National e-Infrastructure with the support of SURF Cooperative.

Austrian Fields of Science 2012

104017 Physical chemistry
103043 Computational physics
103018 Materials physics

Keywords

TOTAL-ENERGY CALCULATIONS
LEAD IODIDE PEROVSKITES
PHASE-TRANSITIONS
HYBRID PEROVSKITE
ORGANIC CATION
DYNAMICS
REORIENTATION
DISTORTION
BROMIDE

Access to Document

10.1021/acs.jpcc.1c06835Licence: CC BY 4.0

Cite this

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title = "Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites",

keywords = "TOTAL-ENERGY CALCULATIONS, LEAD IODIDE PEROVSKITES, PHASE-TRANSITIONS, HYBRID PEROVSKITE, ORGANIC CATION, DYNAMICS, REORIENTATION, DISTORTION, BROMIDE",

author = "Menno Bokdam and Jonathan Lahnsteiner and Sarma, \{D. D.\}",

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AU - Lahnsteiner, Jonathan

AU - Sarma, D. D.

PY - 2021/9/30

Y1 - 2021/9/30

KW - TOTAL-ENERGY CALCULATIONS

KW - LEAD IODIDE PEROVSKITES

KW - PHASE-TRANSITIONS

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KW - ORGANIC CATION

KW - DYNAMICS

KW - REORIENTATION

KW - DISTORTION

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DO - 10.1021/acs.jpcc.1c06835

M3 - Article

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JO - Journal of Physical Chemistry C

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ER -

Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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Dynamics in perovskite photovoltaics

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Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

Dynamics in perovskite photovoltaics

Cite this