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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

CAHM1: A Theory-Based Proposal for a New DSSC D-A-pi-A Dye

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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