Abstract
Two organometallic compounds known as (E)-1-ferrocenyl-(3-fluorophenyl)prop-2-en-1-one (Fc1) and (E)-1-ferrocenyl-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (Fc2) are designed and synthesized for application in dye-sensitized solar cell (DSSC) based on a donor-π-acceptor (D-π-A) architecture. By strategically introducing a methoxy group into the acceptor side of the compound, Fc2 which has adopted a D-π-A-AD structure are compared with the basic D-π-A structure of Fc1. Both compounds were characterized by utilizing the IR, NMR and UV-Vis methods. Target compounds were further investigated by X-ray analysis and studied computationally using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) approaches to explore their potential performances in DSSCs. An additional methoxy group has been proven in enhancing intramolecular charge transfer (ICT) by improving the planarity of Fc2 backbone. This good electronic communication leads to higher HOMO energy level, larger dipole moment and better short-circuit current density (Jsc) values. Eventually, the presence of methoxy group in Fc2 has improved the conversion efficiency as in comparison to Fc1 under the same conditions.
Highlights
Throughout the years, global warming and climate change have been the subject of a great debate around the world which drives to a “game changing” climate agreement poses to humanity
Fc2 comprises of an additional methoxy group anchoring to the fluorobenzene ring
Based on the findings in our investigation, it can be concluded that the Fc2 with methoxy group anchoring to the phenyl ring offers substantial improvements such as the charge transfer between the donor and acceptor, absorption of light in UV-Vis, dipole moment and the photovoltaic performance as compared to the frequencies were scaled by 0.971 (Fc1)
Summary
Throughout the years, global warming and climate change have been the subject of a great debate around the world which drives to a “game changing” climate agreement poses to humanity. The attention in finding new organic and organometallic materials for various application including photovoltaic performance of dye-sensitized solar cells (DSSCs) have aroused great interest for the energy conversion [1]. DSSC as the third generation of solar cell. New donor-π-acceptor ferrocenyl-chalcones as synthesized dyes for organic solar cell material
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