Structural and optoelectronic properties
of the conjugated oligomer based on carbazole
A theoretical investigation
Z. El Malki1,2, M. Bouachrine2,3*, M. Hamidi2,4, L. Bejjit1, M. Haddad1
1 Laboratoire LASMAR (URAC 11), Faculté des Sciences, Université Moulay Ismail, B.P. 4010, Zitoune, Meknès, Maroc
2 URMM/UCTA, FST Errachidia, Université Moulay Ismaïl, B.P. 509, Boutalamine, Errachidia, Maroc
3 UMIM, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah, B.P.1223 Taza, Maroc
4 Faculté Polydisciplinaire d’Errachidia, Université Moulay Ismaïl, B.P. 512, Boutalamine, Errachidia, Maroc.
* Corresponding author: E-mail: firstname.lastname@example.org
Received: 28 October 2010; revised version accepted: 15 March 2011
In this paper, we report a theoretical study of the oligomers based on carbazole (Cbz) and 3,4-ethylenedioxythiophene (Edot) (Cbz-Edot)n (n =1-3), in their neutral and oxidized states by DFT (BLYP/6-311G(d,p)) calculations and focusing the discussion on the influence of chain length on structural and optoelectronic properties. The HOMO, LUMO and gap energies Eg were also deduced for the stable structure of the neutral, polaronic and bipolaronic forms. The electronic transition energies of the oligomers were obtained by the ZINDO, TD-DFT and CIS methods. These results will be compared with the experimental values.
Keywords: 3,4-Ethylenedioxythiophene; Carbazole; Conducting oligomer; Band gap.