| Texto completo | |
| Autor(es): |
Eliezer Fernando Oliveira
[1]
;
Francisco Carlos Lavarda
Número total de Autores: 2
|
| Afiliação do(s) autor(es): | [1] Universidade Estadual Paulista - UNESP. Programa de Pós-Graduação em Ciência e Tecnologia de Materiais - POSMAT - Brasil
Número total de Afiliações: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | MATERIALS RESEARCH-IBERO-AMERICAN JOURNAL OF MATERIALS; v. 17, n. 6, p. 1369-1374, 2014-08-05. |
| Resumo | |
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) | |
| Processo FAPESP: | 12/21983-0 - Estrutura eletrônica de materiais orgânicos para aplicações em camadas ativas de células solares |
| Beneficiário: | Eliezer Fernando de Oliveira |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |