Abstract
Correlated quantum-chemical calculations performed on supermolecular structures, i.e., on clusters made of several oligomer chains in interaction, provide insight into structure-property relationships in well-organized molecular films. This supermolecular approach is applied to crystalline phases of two prototypical conjugated oligomers and shows that variations in chain packing can lead to dramatically different optical (Davydov) splittings and carrier mobilities. Optimal chain organizations for various types of devices are discussed.
| Original language | English (US) |
|---|---|
| Pages (from-to) | BB1.4.1-BB1.4.7 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 598 |
| State | Published - 2000 |
| Externally published | Yes |
| Event | Electrical, Optical, and Magnetic Properties of Organic Solid-State Materials V - Boston, MA, USA Duration: Nov 29 2000 → Dec 3 2000 |
Bibliographical note
Funding Information:The authors are indebted to R.H. Friend, A.B. Holmes, G. Horowitz, M. Muccini, H. Sirringhaus, and C. Taliani for stimulating discussions. This work is supported by the Belgian Federal Government ("Pôle d’Attraction Interuniversitaire en Chimie Supramoléculaire et Catalyse" - PAI 4/11), FNRS/FRFC, and the European Commission TMR program (project number 1354 SELOA) and BRITE/EURAM program (Contract BRPR - CT97-0469, OSCA). JC and DB are Chargé de Recherches and Chercheur Qualifié of the Belgian National Fund for Scientific Research (FNRS), respectively.
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering