The University of Southampton
University of Southampton Institutional Repository

Insights into the charge-transfer mechanism of organic photovoltaics: Effect of domain size

Insights into the charge-transfer mechanism of organic photovoltaics: Effect of domain size
Insights into the charge-transfer mechanism of organic photovoltaics: Effect of domain size
A great effort has been devoted into understanding the mechanisms of charge generation and charge separation processes in bulk heterojunction solar cells, with the aim of improving their performance. Theoretical methods, such as density functional theory (DFT), have been used to shed light into these complex processes, but the computational cost associated with the simulations limits the model size and thus its accuracy with respect to real heterojunctions. To overcome this limitation, a linear-scaling reformulation of time-dependent DFT is employed, allowing to move beyond the simple polymer–fullerene models and to consider larger complexes composed of more than a single oligomer chain and numerous fullerene molecules. In this work, the interaction between an analogue of PBTZT-stat-BDTT-8, a high-performance D–A statistical copolymer developed by Merck, and phenyl-C61-butyric acid methyl ester is explored, with a focus on (i) the effect of the size of the polymer’s acceptor (A) blocks and (ii) the effect of the domain size. Results suggest that large acceptor blocks enhance the probability of a charge transfer (CT) to occur and that CT states are more significantly affected by the size of the polymer rather than the fullerene phase. Evidence of long-range CT states in the low-energy part of the excited-state manifold is also observed.
1932-7447
17024-17034
Boschetto, Gabriele
4b29b31b-e76f-42fe-8b1f-b0556149fb32
Krompiec, Michal
c5280165-053d-422d-8872-ae612852d773
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Boschetto, Gabriele
4b29b31b-e76f-42fe-8b1f-b0556149fb32
Krompiec, Michal
c5280165-053d-422d-8872-ae612852d773
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Boschetto, Gabriele, Krompiec, Michal and Skylaris, Chris-Kriton (2018) Insights into the charge-transfer mechanism of organic photovoltaics: Effect of domain size. The Journal of Physical Chemistry C, 122 (30), 17024-17034. (doi:10.1021/acs.jpcc.8b03409).

Record type: Article

Abstract

A great effort has been devoted into understanding the mechanisms of charge generation and charge separation processes in bulk heterojunction solar cells, with the aim of improving their performance. Theoretical methods, such as density functional theory (DFT), have been used to shed light into these complex processes, but the computational cost associated with the simulations limits the model size and thus its accuracy with respect to real heterojunctions. To overcome this limitation, a linear-scaling reformulation of time-dependent DFT is employed, allowing to move beyond the simple polymer–fullerene models and to consider larger complexes composed of more than a single oligomer chain and numerous fullerene molecules. In this work, the interaction between an analogue of PBTZT-stat-BDTT-8, a high-performance D–A statistical copolymer developed by Merck, and phenyl-C61-butyric acid methyl ester is explored, with a focus on (i) the effect of the size of the polymer’s acceptor (A) blocks and (ii) the effect of the domain size. Results suggest that large acceptor blocks enhance the probability of a charge transfer (CT) to occur and that CT states are more significantly affected by the size of the polymer rather than the fullerene phase. Evidence of long-range CT states in the low-energy part of the excited-state manifold is also observed.

Text
manuscript - Accepted Manuscript
Restricted to Repository staff only until 4 July 2019.
Request a copy

More information

Accepted/In Press date: 4 July 2018
e-pub ahead of print date: 4 July 2018
Published date: 2 August 2018

Identifiers

Local EPrints ID: 423122
URI: https://eprints.soton.ac.uk/id/eprint/423122
ISSN: 1932-7447
PURE UUID: a27e850e-0f98-4b96-9d5a-e80d85c3143c
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 14 Aug 2018 16:30
Last modified: 14 Mar 2019 01:41

Export record

Altmetrics

Contributors

Author: Gabriele Boschetto
Author: Michal Krompiec

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of https://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×