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1596662 
Journal Article 
Theoretical studies on the electronic structures and optical properties of star-shaped triazatruxene/heterofluorene co-polymers 
Zhang, ZiL; Zou, LuYi; Ren, AiMin; Liu, YF; Feng, JiK; Sun, CC 
2013 
Yes 
Dyes and Pigments
ISSN: 0143-7208
EISSN: 1873-3743 
96 
2 
349-363 
WOS:000313762300006 
Triazatruxene derivatives and heterofluorenes have drawn
increasing attention in the applications of OLED devices due to their particular electronic
structures and optical properties. To improve on the thermal and morphological stability and
enhance electroluminescent (EL) efficiency, six series of star-shaped
triazatruxene/heterofluorene co-polymers have been designed. To reveal structure property
relationships of the novel functional materials, an in-depth theoretical investigation was
elaborated using the density functional theory (OFT) and time-dependent density functional theory
(TDDFT) methods. The results HOMOs, LUMOs, A(H-L), E-g, as well as some other electronic
structures and IPs, EAs, lambda, tau, the absorption and emission spectra can be tuned by the
introduction of heterofluorenes into the triazatruxene core. The various properties of these co-
polymers were obtained by extrapolating those of the co-oligomers to infinite chain length. It
was concluded that these triazatruxene/heterofluorene co-polymers are interesting optoelectronic
functional materials, which have great potential for the application in OLEDs. (C) 2012 Elsevier
Ltd. All rights reserved. 
Triazatruxene; Heterofluorene; Co-polymer; OLEDs; Electronic structures; Optical properties