N719 Derivatives for Application in a Dye-Sensitized Solar Cell (DSSC): A Theoretical Study

Abstract

The primary goal of this investigation is to analyze the influence of the chemical modifications on the electronic structures of N719 derivatives for their use in dye-sensitized solar cells (DSSCs), by employing density functional theory. UV−vis spectra indicate that the electronic configurations are essential to study the absorption of solar irradiation and analyze the charge-transport mechanism between the electron-transport layer (ETL), the electrolyte, and the dye. Open-and closed-shell electronic configurations are related to the absorption and the excitation energies of the dye. According to the results reported here, it is possible to say that the best candidates are N719, N719-2, N719-7, and N719-8 (neutral and dianionic). They may be used as useful dye sensitizers due to their band gap and band alignment with the ETL, which contributes to having an effective charge transport during the functioning of the solar device. Another parameter that is reported in this investigation is the light-harvesting efficiency for all studied systems. This could help to improve the performance of the device, since there is an increment in the generation of charge carriers. These results could be useful as a guide for experimental investigations on chemical modifications of these sensitizers.

Linked Nickel Oxide/Perovskite Interface Passivation for High‐Performance Textured Monolithic Tandem Solar Cells

“…To do so, we make use of the known ruthenium-based metal-organic dye molecule (N719) [48] as an interfacial layer to passivate NiO x and perovskite surface defects concurrently. Notably, the passivation of NiO x /perovskite interface with dye molecules via solution processing is readily scalable and can have significant commercial relevance.…”

Effect of using betalain, anthocyanin and chlorophyll dyes together as a sensitizer on enhancing the efficiency of dye‐sensitized solar cell

“…1,5 A DSSC has a layer stack structure with photoanode at the top facing the light source (mesoporous layer of nanostructured semiconductors), dye sensitizer, an electrolyte (redox) followed by a counter electrode. 6 Ruthenium dyes of families (N3: cis-diisothiocyanato-bis (2,2 0 -bipyridyl-4,4 0 -dicarboxylic acid) ruthenium(II); Z907: cis-bis(isothiocyanato)(2,2 0 -bipyridyl-4,4 0 -dicarboxylato) (4,4 0 -di-nonyl-2 0 -bipyridyl) ruthenium(II)); N719:ditetrabutylammonium cis-bis(isothiocyanato)bis(2,2 0 -bipyridyl-4,4 0 -dicarboxylato) ruthenium(II)) 7,8 have performed quite efficiently as sensitizers for the photoanode since long. [9][10][11] However, they require rigorous preparation procedures with several steps and diligently purified via chromatography.…”

“…Ruthenium dyes of families (N3: cis ‐diisothiocyanato‐bis(2,2′‐bipyridyl‐4,4′‐dicarboxylic acid) ruthenium(II); Z907: cis ‐bis(isothiocyanato)(2,2′‐bipyridyl‐4,4′‐dicarboxylato)(4,4′‐di‐nonyl‐2′‐bipyridyl) ruthenium(II)); N719:di‐tetrabutylammonium cis ‐bis(isothiocyanato)bis(2,2′‐bipyridyl‐4,4′‐dicarboxylato) ruthenium(II)) 7,8 have performed quite efficiently as sensitizers for the photoanode since long 9‐11 . However, they require rigorous preparation procedures with several steps and diligently purified via chromatography.…”

ZnO Nanowires/N719 Dye With Different Aspect Ratio as a Possible Photoelectrode for Dye-Sensitized Solar Cells

“…Moreover, we have reported the application of these ZnO NWs in bio-sensing and hydrogen production (Serrano et al, 2017;Galdamez et al, 2019;Galdámez-Martínez et al, 2020a). Additionally, in previous work, we have reported the theoretical study of the absorption spectra of N719 dye together with the ZnO NWs, and it was found that a particular N719 group showed the best alignment of the bands for the better absorption, charge-transport mechanism, and rate of regeneration (Portillo-Cortez et al, 2019). From that experience, we wanted to start implementing the fabrication of the first photoelectrode prototype based on ZnO NWs grown by the VLS process and their relationship with N719 dye for improved absorption.…”

“…O'Regan and Grätzel in 1991 proposed a modern kind of renewable solar technology termed as Dye-sensitized solar cell (DSSC) (O'Regan and Grätzel, 1991) that convert solar irradiation to electricity via a similar process to photosynthesis. In a DSSC device, a dye sensitizer such as N719 dye is one of the most critical parts where the majority of the absorption of incident solar radiation occurs to generate electrons that are injected and transported by an Electron Transport Layer (ETL), and finally, collected by a TCO substrate (Portillo-Cortez et al, 2019). The electrons flow through the external circuit toward the counter electrode.…”