Publication result detail

Singlet Fission in Thin Solid Films of Bis(thienyl)diketopyrrolopyrroles

RAIS, D.; TOMAN, P.; ACHARYA, U.; PANTHI, Y.R.; MENŠÍK, M.; ZHIGUNOV, A.; THOTTAPPALI, M.A.; PFLEGER, J.; VALA, M.; MARKOVÁ, A.; STŘÍTESKÝ, S.; WEITER, M.; CIGÁNEK, M.; KRAJČOVIČ, J.; PAUK, K.; IMRAMOVSKÝ, A.; ZAYKOV, A.; MICHL, J.

Original Title

Singlet Fission in Thin Solid Films of Bis(thienyl)diketopyrrolopyrroles

English Title

Singlet Fission in Thin Solid Films of Bis(thienyl)diketopyrrolopyrroles

Type

WoS Article

Original Abstract

The singlet fission (SF) process discovered in bis(thienyl)diketopyrrolopyrroles (TDPPs) can boost their potential for photovoltaics (PV). The crystal structures of TDPP analogs carrying n-hexyl, n-butyl, or 2-(adamant-1-yl)ethyl substituents are similar, but contain increasingly slipped stacked neighbor molecules. The observed SF rate constants, kSF, (7 ± 4), (9 ± 3) and (5.6 ± 1.9) ns-1 for thin films of the three compounds, respectively, are roughly equal, but the triplet quantum yields vary strongly: (120 ± 40), (160 ± 40) and (70 ± 16), respectively. The recent molecular pair model reproduces the near equality of all three kSF at the crystal geometries and identifies all possible pair arrangements in which SF is predicted to be faster, by up to two orders of magnitude. However, it is also clear that the presently non-existent ability to predict the rates of processes competing with SF is pivotal for providing a guide for efforts to optimize the materials for PV.

English abstract

The singlet fission (SF) process discovered in bis(thienyl)diketopyrrolopyrroles (TDPPs) can boost their potential for photovoltaics (PV). The crystal structures of TDPP analogs carrying n-hexyl, n-butyl, or 2-(adamant-1-yl)ethyl substituents are similar, but contain increasingly slipped stacked neighbor molecules. The observed SF rate constants, kSF, (7 ± 4), (9 ± 3) and (5.6 ± 1.9) ns-1 for thin films of the three compounds, respectively, are roughly equal, but the triplet quantum yields vary strongly: (120 ± 40), (160 ± 40) and (70 ± 16), respectively. The recent molecular pair model reproduces the near equality of all three kSF at the crystal geometries and identifies all possible pair arrangements in which SF is predicted to be faster, by up to two orders of magnitude. However, it is also clear that the presently non-existent ability to predict the rates of processes competing with SF is pivotal for providing a guide for efforts to optimize the materials for PV.

Keywords

optical spectroscopy, photophysics, singlet fission, thin films, triplet excitons

Key words in English

optical spectroscopy, photophysics, singlet fission, thin films, triplet excitons

Authors

RAIS, D.; TOMAN, P.; ACHARYA, U.; PANTHI, Y.R.; MENŠÍK, M.; ZHIGUNOV, A.; THOTTAPPALI, M.A.; PFLEGER, J.; VALA, M.; MARKOVÁ, A.; STŘÍTESKÝ, S.; WEITER, M.; CIGÁNEK, M.; KRAJČOVIČ, J.; PAUK, K.; IMRAMOVSKÝ, A.; ZAYKOV, A.; MICHL, J.

RIV year

2021

Released

01.12.2020

Publisher

Wiley-VCH

ISBN

2192-6506

Periodical

ChemPlusChem

Volume

2020

Number

85

State

Federal Republic of Germany

Pages from

2689

Pages to

2703

Pages count

15

URL

https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cplu.202000623

BibTex

@article{BUT165738,
  author="RAIS, D. and TOMAN, P. and ACHARYA, U. and PANTHI, Y.R. and MENŠÍK, M. and ZHIGUNOV, A. and THOTTAPPALI, M.A. and PFLEGER, J. and VALA, M. and MARKOVÁ, A. and STŘÍTESKÝ, S. and WEITER, M. and CIGÁNEK, M. and KRAJČOVIČ, J. and PAUK, K. and IMRAMOVSKÝ, A. and ZAYKOV, A. and MICHL, J.",
  title="Singlet Fission in Thin Solid Films of Bis(thienyl)diketopyrrolopyrroles",
  journal="ChemPlusChem",
  year="2020",
  volume="2020",
  number="85",
  pages="2689--2703",
  doi="10.1002/cplu.202000623",
  issn="2192-6506",
  url="https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/cplu.202000623"
}