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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.)

Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation

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Author(s):
dos Santos, Giovanny Carvalho [1] ; Oliveira, Eliezer Fernando [2, 3] ; Lavarda, Francisco Carlos [4] ; da Silva-Filho, Luiz Carlos [1]
Total Authors: 4
Affiliation:
[1] Sao Paulo State Univ UNESP, Dept Chem, Sch Sci, BR-17033360 Bauru, SP - Brazil
[2] Univ Campinas UNICAMP, Dept Appl Phys, Gleb Wataghin Inst Phys IFGW, Grp Organ Solids & New Mat GSONM, BR-13083859 Campinas, SP - Brazil
[3] Univ Campinas UNICAMP, CCES, BR-13083859 Campinas, SP - Brazil
[4] Sao Paulo State Univ UNESP, Dept Phys, Sch Sci, BR-17033360 Bauru, SP - Brazil
Total Affiliations: 4
Document type: Journal article
Source: Journal of Molecular Modeling; v. 25, n. 3 MAR 2019.
Web of Science Citations: 1
Abstract

In this work, 27 new quinoline-derivative dyes were proposed, and their geometries, electronic structures, and absorption spectra were investigated using density functional theory (DFT) calculations. An important feature found in most of the new compounds was that the lowest unoccupied molecular orbital (LUMO) was above the TiO2 conduction band, facilitating electron transfer from the excited dye to the semiconductor. The energy of the highest occupied molecular orbital (HOMO) was below the reduction potential energy of the electrolyte (I-/I-3(-)), improving the charge regeneration process after photooxidation. Here we present compounds with a small band gap, favorable absorption properties, a D--A-type structure that exhibits maximum absorption above 540nm, and a high light harvesting efficiency (LHE>0.78). The results show that the compounds D1C, D2C, D3C, and R3C could be used as dye sensitizers for dye-sensitized solar cells (DSSCs). (AU)

FAPESP's process: 12/24199-8 - Studies on synthesis of quinoline derivatives promoted by niobium pentachloride, for use as dyes-sensitizers in photoelectrochemical devices of Grätzel
Grantee:Giovanny Carvalho dos Santos
Support type: Scholarships in Brazil - Master
FAPESP's process: 16/01599-1 - Studies about the use of NbCl5 in multicomponent reactions for the synthesis of organic dyes
Grantee:Luiz Carlos da Silva Filho
Support type: Regular Research Grants
FAPESP's process: 12/21983-0 - Electronic structure of organic materials for applications in solar cells' active layers
Grantee:Eliezer Fernando de Oliveira
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 14/20410-1 - Electronic structure of organic materials for applications in the active layer of solar cells
Grantee:Francisco Carlos Lavarda
Support type: Regular Research Grants
FAPESP's process: 15/00615-0 - Studies on the synthesis and photochemical and photophysical characterization of quinoline derivatives with donor-p-acceptor structure for use as sensitizing dyes in organic electronic devices
Grantee:Giovanny Carvalho dos Santos
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 13/08697-0 - Studies about the use niobium pentachloride in multicomponent reactions toward the synthesis of dye-sensitizers with potential application in photoelectrochemical devices of Grätzel
Grantee:Luiz Carlos da Silva Filho
Support type: Regular Research Grants
FAPESP's process: 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures
Grantee:Eliezer Fernando de Oliveira
Support type: Scholarships in Brazil - Post-Doctorate