Electronic structure and energy band gap studies for poly(1,3-thienyl-squaraine) and its dianion

Authors
Duan, XF Dudis, DS Yeates, AT
Citation
Xf. Duan et al., Electronic structure and energy band gap studies for poly(1,3-thienyl-squaraine) and its dianion, SYNTH METAL, 116(1-3), 2001, pp. 285-288
Citations number
20
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SYNTHETIC METALS
ISSN journal
03796779 → ACNP
Volume
116
Issue
1-3
Year of publication
2001
Pages
285 - 288
Database
ISI
SICI code
0379-6779(20010115)116:1-3<285:ESAEBG>2.0.ZU;2-2
Abstract
Poly(1,3-thienyl-squaraine) has been studied by means of semi-empirical and ab initio quantum theories. It has been found to have a very large electro n affinity (>9 eV) and thus, would be unstable in the environment. The band gap of the polymer was found to be as low as 0.3-0.6 eV. A distinct transi tion from a zwitterionic to a quinoidal structure was observed in the progr ession of increasingly longer oligomers. (C) 2001 Published by Elsevier Sci ence B.V.