Electronic structure analysis of a new quinoid conjugated polymer

Date

2000

Authors

Salzner, U.

Editor(s)

Advisor

Supervisor

Co-Advisor

Co-Supervisor

Instructor

BUIR Usage Stats
3
views
9
downloads

Citation Stats

Series

Abstract

The low lying unoccupied orbitals of oligomers of 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b'] dithiophene (CDM) are not delocalized over the whole molecule. Is such electron localization in the conduction band of poly-CDM responsible for its low n-type conductivity? Are polymers of the tricyclic thioketone (TCT) with more delocalized unoccupied orbitals a better alternative for stable n-dopable conducting polymers? Monomer through tetramer of TCT have been optimized with density functional theory. IP, EA, energy gap, and band width of the corresponding polymer were obtained by extrapolation. Comparison with data for oligomers of 4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b'] dithiophene and of thiophene indicates that the novel polymer would have a small band gap and would fulfil the conditions for n-dopability and high mobility of n-type carriers. © Springer-Verlag 2000.

Source Title

Journal of Molecular Modeling

Publisher

Springer

Course

Other identifiers

Book Title

Degree Discipline

Degree Level

Degree Name

Citation

Published Version (Please cite this version)

Language

English