| Full text | |
| Author(s): |
Aono, Cassiano Minoru
[1]
;
Coutinho-Neto, Mauricio D.
[1]
;
Miotto, Ronei
[1]
;
Homem-de-Mello, Paula
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry C; v. 122, n. 48, p. 27256-27262, DEC 6 2018. |
| Web of Science Citations: | 3 |
| Abstract | |
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) | |
| FAPESP's process: | 15/01786-3 - Study on porphyrins and phthalocyanines for Dye-sensitized solar cell |
| Grantee: | Cassiano Minoru Aono |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| FAPESP's process: | 17/23416-9 - Photosensitizers: from fundamental properties to biological applications |
| Grantee: | Paula Homem-de-Mello |
| Support Opportunities: | Regular Research Grants |