| Texto completo | |
| Autor(es): |
Aono, Cassiano Minoru
[1]
;
Coutinho-Neto, Mauricio D.
[1]
;
Miotto, Ronei
[1]
;
Homem-de-Mello, Paula
[1]
Número total de Autores: 4
|
| Afiliação do(s) autor(es): | [1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil
Número total de Afiliações: 1
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Physical Chemistry C; v. 122, n. 48, p. 27256-27262, DEC 6 2018. |
| Citações Web of Science: | 3 |
| Resumo | |
The initial charge-separation process in dye sensitized solar cells (DSSC) is crucial to their efficiency. An interesting strategy is to employ donor-acceptor-pi-acceptor dyes because the push-pull effect may avoid charge recombination instead of electron transfer to the semi-conductor. In this work, we propose a method to design a photosensitizer based exclusively on quantum mechanics calculations. Our analysis focused on the influence of (i) different donor groups and (ii) conformational contributions, on electronic properties aiming to enhance the push-pull effect and the alignment with the conduction band. Based on this study, we propose a new dye, CAHM1, where the selected substituent have a donor character and, at the same time, enable a twisted geometry that enhances the charge separation of the first excited state. The system is characterized by a marked push-pull effect, as well as presents absorption spectrum and lowest unoccupied molecular orbital energy in a suitable region for the DSSC devices. (AU) | |
| Processo FAPESP: | 15/01786-3 - Estudo de porfirinas e ftalocianinas para a aplicação em células solares sensibilizadas por corante |
| Beneficiário: | Cassiano Minoru Aono |
| Modalidade de apoio: | Bolsas no Brasil - Iniciação Científica |
| Processo FAPESP: | 17/23416-9 - Fotossensibilizadores: estudos de propriedades fundamentais e aplicações biológicas |
| Beneficiário: | Paula Homem-de-Mello |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |