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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 (J sc ) values. Eventually, the presence of methoxy group in Fc2 has improved the conversion efficiency as in comparison to Fc1 under the same conditions.

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Gold and silver nanoparticles (NPs) are physically synthesized using Q-switched neodymium-doped yttrium aluminum garnet (Nd:YAG)-pulsed laser ablation in liquid (PLAL) technique which is a rapid, simple and efficient one-step synthesis. The gold and silver colloidal solutions are separately prepared by 1064[Formula: see text]nm of pulsed laser ablation of metallic target (gold and silver) which is immersed in deionized water. Ultraviolet–visible spectroscopy (UV–Vis) analysis shows the absorption band of gold and silver NPs at [Formula: see text][Formula: see text]nm and [Formula: see text][Formula: see text]nm, respectively. The absorption spectra and color variations of gold and silver NPs at three different laser parameters (output laser energies, target distances from focal point and laser time exposures). High-resolution transmission electron microscopy shows the spherical shape of gold and silver NPs with 34[Formula: see text]nm and 33[Formula: see text]nm diameter of size, respectively, are reported. The aggregation and particle sizes of gold and silver NPs due to minimum energy (75[Formula: see text]mJ) and maximum energy (311[Formula: see text]mJ) are observed.