| Full text | |
| Author(s): |
Eliezer Fernando Oliveira
[1]
;
Francisco Carlos Lavarda
Total Authors: 2
|
| Affiliation: | [1] Universidade Estadual Paulista - UNESP. Programa de Pós-Graduação em Ciência e Tecnologia de Materiais - POSMAT - Brasil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 17, n. 6, p. 1369-1374, 2014-08-05. |
| Abstract | |
Computational modeling studies of conjugated polymers have been shown to present many challenges. One such challenge is to find ways to reduce the computational cost for these studies without compromising the quality of the results. An approach longly used in the literature for this purpose is replacing long alkyl side chains (with six or more carbons) with a methyl group. This work reports on a theoretical study conducted with the conjugated polymer poly(3-hexylthiophene), which contains a hexyl side chain attached to the monomer, to verify the influence of the size of the alkyl side chain on its electronic structure. The results indicated that, for polymers containing long alkyl side chains, replacement with a propyl group offered full saturation of all properties under review, showing it to be a good approach. (AU) | |
| FAPESP's process: | 12/21983-0 - ELECTRONIC STRUCTURE OF ORGANIC MATERIALS FOR APPLICATIONS IN SOLAR CELLS' ACTIVE LAYERS |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Doctorate |