Abstract
We investigate theoretically the influence of electron acceptors such as cyano groups and donors such as methoxy and amino groups on the geometric and electronic properties of the poly(9,9-dihexylfluorene-1,4-phenylene) unit cell. The trends derived from quantum chemistry calculations fully represent the properties observed at the scale of long polymer chains. It is shown that sizable effects can be obtained. In particular, the use of diamino or dicyano substituents on the phenylene ring allows the bandgaps to decrease significantly. This information is of prime importance in the design of new chemical structures aimed at a fine-tuning of the emitted color and at a significant improvement in quantum efficiency.
| Original language | English |
|---|---|
| Pages (from-to) | 194-197 |
| Number of pages | 4 |
| Journal | Thin Solid Films |
| Volume | 417 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - 30 Sep 2002 |
| Externally published | Yes |
| Event | Proceedings of the International Conference on Materials for - Singapore, Singapore Duration: 1 Jul 2001 → 6 Jul 2001 |
Keywords
- Electronic properties
- Polyfluorene
- Polymeric light-emitting devices
- Semiempirical methods