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  4. Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies
 
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review article

Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies

Jahanbakhshi, Farzaneh  
•
Mladenovic, Marko  
•
Dankl, Mathias  
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April 7, 2021
Helvetica Chimica Acta

Addition of large organic molecules to halide perovskites has been shown to provoke dimensionality reduction and formation of two-dimensional phases that demonstrate improved long-term stabilities. Optoelectronic properties of the resulting 2D layered perovskites are strongly influenced by the chemical nature of the additive molecules, which opens immense possibilities for preparation of materials with tailored properties. However, given the huge chemical space of possible organic spacers, a systematic and exhaustive search for optimal compounds is impossible and general structure-property relationships that could guide a rational design are still largely absent. Here, we provide an overview of a series of recent computational studies from our group on different types of spacers. We first develop a simplified universal monovalent cation model to map out approximate structural stability maps as a function of the van der Waals radius and the magnitude of dispersion interactions to monitor the possible emergence of 2D phases. We further provide structural and photophysical insights from classical and first-principles molecular dynamics simulations and density functional theory calculations on 2D hybrid perovskites based on a wide range of spacers with different chemical nature and varying conformational properties. Our computational predictions are validated through comparison with powder diffraction, conductivity and optical measurements. Such comparative study allows for providing some general structure-property correlations, which can serve as design guidelines in the search for optimal 2D and mixed 2D/3D perovskite photovoltaic materials.

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Type
review article
DOI
10.1002/hlca.202000232
Web of Science ID

WOS:000637458200001

Author(s)
Jahanbakhshi, Farzaneh  
•
Mladenovic, Marko  
•
Dankl, Mathias  
•
Boziki, Ariadni  
•
Ahlawat, Paramvir  
•
Rothlisberger, Ursula  
Date Issued

2021-04-07

Publisher

WILEY-V C H VERLAG GMBH

Published in
Helvetica Chimica Acta
Volume

104

Issue

4

Article Number

e2000232

Subjects

Chemistry, Multidisciplinary

•

Chemistry

•

2d hybrid perovskites

•

ab initio calculations

•

ab initio molecular dynamics

•

compositional engineering

•

density functional theory

•

organic additives

•

perovskite phases

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
May 22, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/178168
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