Oligothiophenes bridged by silicon groups,
DFT study of structural and electronic properties.
M. Bouachrine1*, A. Echchary2, S.M. Bouzzine3, M. Amine2, M. Hamidi3, A. Amine2, T. Zair2
1UMIM, Faculty Polydisciplinary of Taza, University Sidi Mohamed Ben Abdellah, B.P.1223/Taza
2 Departement of chemistry, Faculty of Sciences
3 UCTA, Faculty of Sciences and Technology, B. P. 509 Boutalamine, 5200,
* Corresponding author: E-mail: email@example.com
Received: 27 October 2010; revised version accepted: 15 March 2011
A DFT theoretical investigation on the structural and opto-electronic properties of new materials based on oligothiophene is carried out. The purpose is to display the effect of grafting Silicon groups on their opto-electronic and physico-chemical properties. In addition to the promotion of electron-transporting and the modification in geometric parameters, the substitution of bridging silicon groups destabilizes the HOMO and LUMO levels, decreases the bang gap energy and raises conjugation length. These properties suggest these substituted silicon compound as a good candidate for opto-electronic applications.
Keywords: Conjugated polymers; Oligothiophenes; DFT; Gap; Electronic properties; Silicon.