Keywords: Aminostilbene, spectroscopic, sensitizer, FMO level

Abstract

The research involving metal-free organic sensitizers owes intensive attention to their promising advantage of having electronic properties which arise from the designed molecules. Within this interest, nitro-substituted aminostilbene dye involving Donor (D)-π-Acceptor (A) concept has been integrated as organic sensitizer in dye-sensitized solar cell (DSSC) application. The synthesized compound was characterized for its physico-chemical assessment namely through infrared (IR), ultraviolet-visible (UV-Vis) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, thermal analysis and optical band gap (Egopt) that exhibited 2.61 eV, which lies within semiconductor properties. Further, theoretical evaluation on vibrational analysis, electronic transition and FMO analysis were calculated via density functional theory (DFT) and time-dependent DFT at B3LYP/6-31G (d, p) level basis set which gave comparable results with the experimental approach. The HOMO-LUMO gap of the dye exhibited 3.06 eV which should promise strong support of being a potential sensitizer candidate for optoelectronic application. The DSSC was fabricated using this dye under simulated solar radiation (100 mW cm-2) and achieved 0.0018% conversion efficiency.