A Model Hamiltonian for the Description of the Electronic Properties of Oligomers and Polymers.
Abstract
A simple tight binding two band model Hamiltonian has been constructed, which gives a good description of the excited and ionised state properties of oligomers such as PT, PPP and PPV. First principle estimates of the parameters were obtained from (time dependent) density functional calculations on the lower oligomers. We show that electron correlation plays an important role in these systems and that most of the optical spectral weight is carried by a Frenkel type singlet excitonic like state, the corresponding triplet excitons are more tightly bound then the singlets.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2001
- Bibcode:
- 2001APS..MAR.G9010J