TY - JOUR
T1 - 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
AU - Lin, C. S.
AU - Zhang, R. Q.
AU - Lee, C. S.
AU - Niehaus, T. A.
AU - Frauenheim, Th
PY - 2006/10/26
Y1 - 2006/10/26
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33751262114&partnerID=8YFLogxK
UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-33751262114&origin=recordpage
U2 - 10.1021/jp061864v
DO - 10.1021/jp061864v
M3 - RGC 21 - Publication in refereed journal
SN - 1520-6106
VL - 110
SP - 20847
EP - 20851
JO - The Journal of Physical Chemistry B
JF - The Journal of Physical Chemistry B
IS - 42
ER -