title: 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.
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.
authors.affiliation: Center of Super-Diamond and Advanced Films, COSDAF, and Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China.
authors.forename: C S
authors.initials: CS
authors.lastname: Lin
authors.forename: R Q
authors.initials: RQ
authors.lastname: Zhang
authors.forename: C S
authors.initials: CS
authors.lastname: Lee
authors.forename: T A
authors.initials: TA
authors.lastname: Niehaus
authors.forename: Th
authors.initials: T
authors.lastname: Frauenheim