Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl) benzene interacting with 2,2′,2″-(1,3,5-phenylene)tris[1-phenyl-1H- benzimidazole] studied by a density-functional tight-binding method

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)20847-20851
Journal / PublicationJournal of Physical Chemistry B
Volume110
Issue number42
Publication statusPublished - 26 Oct 2006

Abstract

The energetics and luminescent property of a guest molecule, 1,4-bis(benzothiazolylvinyl)benzene (BT), interacting with a host molecule, 2,2′,2″-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] (TPBI), in organic light-emitting diodes are studied by performing excited-state calculations using a time-dependent density-functional tight-binding method complemented with dispersion energy. It is found that the overlap between the TPBI emission and the BT absorption spectra shows an efficient energy transfer from the host molecule to the guest molecule when they are excited. The planar BT molecule becomes distorted when it is mixed with TPBI, resulting in a blue luminescence around 475 nm. The separation of the TPBI + BT mixture on a graphite surface is found to be energetically favorable, consistent with experimental observation. © 2006 American Chemical Society.

Citation Format(s)

Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl) benzene interacting with 2,2′,2″-(1,3,5-phenylene)tris[1-phenyl-1H- benzimidazole] studied by a density-functional tight-binding method. / Lin, C. S.; Zhang, R. Q.; Lee, C. S. et al.
In: Journal of Physical Chemistry B, Vol. 110, No. 42, 26.10.2006, p. 20847-20851.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review