Screening the effects of additional donors, numbers and positions of π-spacers on perylene- based sensitizers in dye-sensitized solar cell applications

Abstract

Abstract The novel sensitizers are framed by perylene as donor with diphehylamine as auxiliary donor, thiophene and cyanovinyl as π-spacers and cyano acrylic acid as an acceptor unit. The optimised structure for the designed sensitizers was determined utilizing density functional theory, and the electronic structure was determined utilizing time-dependent density functional theory through the B3LYP/6-311G (d, p) basis set in the gas phase and Dimethylformamide (DMF) phase. The frontier molecular orbital results have significantly lower HOMO-LUMO energy gap values for better electron injection and electron regeneration. All designed sensitizers have absorption spectra values in the range of visible to near IR region. In the present work, the position and number of π-spacers reduces the HOMO-LUMO gap, the redshift of the absorption spectrum, and increases the high light harvesting efficiency. The findings reveal that the number of π-spacers improves the power conversion efficiency (PCE) of the solar cells.