TITLE

Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape

AUTHOR(S)
Tang, Shanshan; Zhang, Jingping
PUB. DATE
February 2011
SOURCE
Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Feb2011, Vol. 128 Issue 2, p165
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
series of thiophene-based oligomers has been designed to explore their optical, electronic, and charge transport properties for charge transport materials. These oligomers consist of oligothiophene, oligo(thienylenevinylene), and m- or p-phenyl as the core in two shapes (linear shape and V-shape). Phenyl ring as the end-capped group is also investigated in the linear shape. The DFT-PBE0/6-31G(d,p) and the TD-PBE0/6-31+G(d,p) calculated results reported herein show that the V-shape oligomers have larger HOMO-LUMO gaps because of meta-substitutions on phenyl cores, corresponding to blue shifts of absorption spectra. The linear oligomers with phenyl ring as end-capped group display red shifts of absorption spectra. The V-shape oligomers provide small reorganization energies. Our recommended polymer possessing 1,2,4-phenyl core and longer OTV side fragments is a good candidate for the design of charge transport and/or solar cell materials.
ACCESSION #
57054562

 

Related Articles

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics