Electronic Structure and Charge-Transport Properties of Polythiophene Chains Containing Thienothiophene Units: A Joint Experimental and Theoretical Study
Milian, B.M.; Van Vooren, Antoine; Brocorens, Patricket al.
2007 • In Chemistry of Materials, 19 (20), p. 4949-4956
[en] A theoretical investigation of the electronic structure and optical and charge-transport properties of polythiophene chains incorporating thienothiophene units is reported. Such polymers exhibit a better stability and, in some cases, a larger hole mobility than poly-3-hexylthiophene (P3HT). Quantum-chemical calculations have been performed on oligomers of increasing chain length to establish the changes in the electronic and optical properties when going from P3HT chains to the new derivatives. We have also estimated important molecular parameters governing charge transport in organic semiconductors (i.e., internal reorganization energies and transfer integrals) to determine whether the molecular structural changes along the polymer backbones are likely to be responsible for the increase in the hole mobility.
Lazzaroni, Roberto ; Université de Mons > Faculté des Sciences > Service de Chimie des matériaux nouveaux
Cornil, Jérôme ; Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Language :
English
Title :
Electronic Structure and Charge-Transport Properties of Polythiophene Chains Containing Thienothiophene Units: A Joint Experimental and Theoretical Study
Publication date :
02 October 2007
Journal title :
Chemistry of Materials
ISSN :
0897-4756
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
19
Issue :
20
Pages :
4949-4956
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S817 - Chimie des matériaux nouveaux
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux