Investigations of New Phenothiazine-Based Compounds for Dye-Sensitized Solar Cells with Theoretical Insight

Abstract

New D-π-D-π-A low-molecular-weight compounds, based on a phenothiazine scaffold linked via an acetylene unit with various donor moiety and cyanoacrylic acid anchoring groups, respectively, were successfully synthesized. The prepared phenothiazine dyes were entirely characterized using nuclear magnetic resonance (NMR) spectroscopy and elemental analysis. The compounds were designed to study the relationship between end-capping donor groups’ structure on their optoelectronic and thermal properties as well as the dye-sensitized solar cells’ performance. The effect of π-conjugation enlargement by incorporation of different heterocyclic substituents possessing various electron–donor affinities was systematically experimentally and theoretically examined. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were implemented to determine the electronic properties of the novel molecules.

Impact of TiO2 Nanostructures on Dye-Sensitized Solar Cells Performance

“…The amplitude of the alternating current (AC) signal was 10 mV. The analysis of spectra included search for an equivalent electrical circuit and calculation of its parameters according to methodology described in [ 67 , 68 ]. The sets of electrical parameters presented in the paper were obtained from analysis of 176 spectra (15 or 14 spectra for each of 12 samples).…”

Through structural isomerism: positional effect of alkyne functionality on molecular optical properties

“…[43][44][45] In this regard, a small change in functional group position in a set of isomers often substantially affects the optical properties of molecular dyes. 44,46 Among various structural engineering studies, the impact of alkene functionality on the tunable p-conjugation of a molecular scaffold, including the length of p-conjugation, has been well documented in literature. [47][48][49] In this particular aspect, the donor-pacceptor system has been the choice of chemical architecture for studying the effect of alkene functionality-driven tunable p-conjugation.…”

Effects of the terminal donor unit on the photovoltaic parameters of benzocarbazole-based dyes for DSSCs: DFT/TD-DFT investigations

“…On the other hand, mineral-free dyes are characterized by the ability to control their photoelectric and electrochemical properties, in addition to their ease of installation, as well as their color, lightness and high molar absorption coefficient [8]. A conversion efficiency of 14% of the DSSC with metal-free sensitizer was achieved and remains the highest to date [9]. Recently, Han et al [10] have synthesized a series of three dyes (HQP-F, HQP-B and HQP-S) with a configuration of D-π-A.…”