Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position

Tonghui Wang; Jean Luc Brédas

doi:10.1016/j.matt.2019.10.025

Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position

Tonghui Wang
, Jean Luc Brédas

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

In the active layers of organic solar cells, varying the positions of functional groups on the end groups of non-fullerene small-molecule acceptors is known to significantly influence the morphological and electronic properties of blends with polymer donors. Here, molecular dynamics simulations are combined with long-range corrected density functional theory calculations to provide a comprehensive molecular-scale understanding of the impact of the substitution position and to rationalize the evolution of photovoltaic device performance.

Original language	English (US)
Pages (from-to)	119-135
Number of pages	17
Journal	Matter
Volume	2
Issue number	1
DOIs	https://doi.org/10.1016/j.matt.2019.10.025
State	Published - Jan 8 2020
Externally published	Yes

Keywords

MAP2: Benchmark
charge-transfer states
density functional theory calculations
exciton dissociation
intermolecular packing
molecular dynamics simulations
morphology
non-fullerene small-molecule acceptors
non-radiative recombination
organic solar cells
voltage loss

ASJC Scopus subject areas

General Materials Science

Access to Document

10.1016/j.matt.2019.10.025

Cite this

@article{186b5c87f6c74cd2ac53ad982cb81689,

title = "Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position",

abstract = "In the active layers of organic solar cells, varying the positions of functional groups on the end groups of non-fullerene small-molecule acceptors is known to significantly influence the morphological and electronic properties of blends with polymer donors. Here, molecular dynamics simulations are combined with long-range corrected density functional theory calculations to provide a comprehensive molecular-scale understanding of the impact of the substitution position and to rationalize the evolution of photovoltaic device performance.",

keywords = "MAP2: Benchmark, charge-transfer states, density functional theory calculations, exciton dissociation, intermolecular packing, molecular dynamics simulations, morphology, non-fullerene small-molecule acceptors, non-radiative recombination, organic solar cells, voltage loss",

author = "Tonghui Wang and Br{\'e}das, \{Jean Luc\}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier Inc.",

year = "2020",

month = jan,

day = "8",

doi = "10.1016/j.matt.2019.10.025",

language = "English (US)",

volume = "2",

pages = "119--135",

journal = "Matter",

issn = "2590-2393",

publisher = "Cell Press",

number = "1",

}

TY - JOUR

T1 - Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors

T2 - Impact of Substituent Position

AU - Wang, Tonghui

AU - Brédas, Jean Luc

PY - 2020/1/8

Y1 - 2020/1/8

N2 - In the active layers of organic solar cells, varying the positions of functional groups on the end groups of non-fullerene small-molecule acceptors is known to significantly influence the morphological and electronic properties of blends with polymer donors. Here, molecular dynamics simulations are combined with long-range corrected density functional theory calculations to provide a comprehensive molecular-scale understanding of the impact of the substitution position and to rationalize the evolution of photovoltaic device performance.

AB - In the active layers of organic solar cells, varying the positions of functional groups on the end groups of non-fullerene small-molecule acceptors is known to significantly influence the morphological and electronic properties of blends with polymer donors. Here, molecular dynamics simulations are combined with long-range corrected density functional theory calculations to provide a comprehensive molecular-scale understanding of the impact of the substitution position and to rationalize the evolution of photovoltaic device performance.

KW - MAP2: Benchmark

KW - charge-transfer states

KW - density functional theory calculations

KW - exciton dissociation

KW - intermolecular packing

KW - molecular dynamics simulations

KW - morphology

KW - non-fullerene small-molecule acceptors

KW - non-radiative recombination

KW - organic solar cells

KW - voltage loss

UR - https://www.scopus.com/pages/publications/85078494083

UR - https://www.scopus.com/pages/publications/85078494083#tab=citedBy

U2 - 10.1016/j.matt.2019.10.025

DO - 10.1016/j.matt.2019.10.025

M3 - Article

AN - SCOPUS:85078494083

SN - 2590-2393

VL - 2

SP - 119

EP - 135

JO - Matter

JF - Matter

IS - 1

ER -

Organic Solar Cells Based on Non-fullerene Small-Molecule Acceptors: Impact of Substituent Position

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this