Investigation of performance and efficiency of donor-π-bridge-acceptor based material solar cell

Abstract

• Structural modification influence of triphenyleamine-based dyes. • Incorporation of an electro-withdrawing unit improve the intramolecular charge transfer. • Investigated TPA-III scaffolds are expected to show higher red shift. The novel groups of organic chromophores containing triphenylamine (TPA) (ATP-I to ATP-IV) have been constructed by structural modification of electron donors with substitution biphenyl and bipyridine rings inserting a π-linkage. Density functional theory (DFT) and time-dependent type of it (TD-DFT) have been operated to study results of donating ability of TPA and spacer on absorption, geometrical, photovoltaic, and energetic attributes of these sensitizers. Structural attributes have been revealed that incorporation of TPA, acceptor and π bridge include a perfect coplanar conformation in TPA-III. Based on frequency computations and ground-state optimization, bandgap (E g ) energy, E LUMO , E HOMO have been determined. For enlightening maximum absorbance wavelength (λ max ) and oscillator strength (f), TD-CAM-B3LYP computations have been employed. The absorption wavelength was shifted about ∼650 nm for TPA-III. Results indicate that among all dyes, TPA-III dye is considered the most promising candidates.