Theoretical analysis on the optoelectronic properties of single crystals of thiophene-furan-phenylene Co-oligomers: Efficient photoluminescence due to molecular bending

Hiroyuki Tamura, Ikutaro Hamada, Hui Shang, Kazuaki Oniwa, Md. Akhtaruzzaman, Tienan Jin, Naoki Asao, Yoshinori Yamamoto, Thangavel Kanagasekaran, Hidekazu Shimotani, Susumu Ikeda, Katsumi Tanigaki

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

We theoretically analyze the optoelectronic properties of single crystals of 2,5-bis(4-biphenylyl) bithiophene (BP2T) and 2-(4-biphenyl)-5-[5-(4-biphenyl) -2-thienyl] furan (BPFT) molecules, aiming to provide a guiding principle for the material design of organic light-emitting transistors. The X-ray structure analysis and the density functional theory (DFT) calculations indicate that half of the BPFT molecules bend the π-conjugation plane in the crystal. The Marcus theory parametrized by the DFT calculations indicates anisotropic charge mobilities. The emission spectra of the BP2T and BPFT crystals are analyzed by the time-dependent DFT calculations in conjunction with the Frenkel exciton model and the vibronic coupling analysis. We revealed that the high photoluminescence efficiency of the BPFT crystal originates from the symmetry breaking of the H-aggregate, where the transition dipole of the dark state does not cancel out.

Original languageEnglish
Pages (from-to)8072-8078
Number of pages7
JournalJournal of Physical Chemistry C
Volume117
Issue number16
DOIs
Publication statusPublished - 25 Apr 2013
Externally publishedYes

Fingerprint

Thiophenes
furans
Thiophene
thiophenes
oligomers
Oligomers
Optoelectronic devices
Density functional theory
Photoluminescence
Single crystals
density functional theory
photoluminescence
Crystals
single crystals
crystals
Molecules
Crystal symmetry
conjugation
Excitons
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Theoretical analysis on the optoelectronic properties of single crystals of thiophene-furan-phenylene Co-oligomers : Efficient photoluminescence due to molecular bending. / Tamura, Hiroyuki; Hamada, Ikutaro; Shang, Hui; Oniwa, Kazuaki; Akhtaruzzaman, Md.; Jin, Tienan; Asao, Naoki; Yamamoto, Yoshinori; Kanagasekaran, Thangavel; Shimotani, Hidekazu; Ikeda, Susumu; Tanigaki, Katsumi.

In: Journal of Physical Chemistry C, Vol. 117, No. 16, 25.04.2013, p. 8072-8078.

Research output: Contribution to journalArticle

Tamura, H, Hamada, I, Shang, H, Oniwa, K, Akhtaruzzaman, M, Jin, T, Asao, N, Yamamoto, Y, Kanagasekaran, T, Shimotani, H, Ikeda, S & Tanigaki, K 2013, 'Theoretical analysis on the optoelectronic properties of single crystals of thiophene-furan-phenylene Co-oligomers: Efficient photoluminescence due to molecular bending', Journal of Physical Chemistry C, vol. 117, no. 16, pp. 8072-8078. https://doi.org/10.1021/jp400646n
Tamura, Hiroyuki ; Hamada, Ikutaro ; Shang, Hui ; Oniwa, Kazuaki ; Akhtaruzzaman, Md. ; Jin, Tienan ; Asao, Naoki ; Yamamoto, Yoshinori ; Kanagasekaran, Thangavel ; Shimotani, Hidekazu ; Ikeda, Susumu ; Tanigaki, Katsumi. / Theoretical analysis on the optoelectronic properties of single crystals of thiophene-furan-phenylene Co-oligomers : Efficient photoluminescence due to molecular bending. In: Journal of Physical Chemistry C. 2013 ; Vol. 117, No. 16. pp. 8072-8078.
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