Computational modelling and characterisation of phosphole adopted in triphenyl amine photosensitisers for solar cell applications

Abstract

Considerable attention has been drawn towards modulation of organic dyes with the goal of realizing effective dye sensitized solar cell (DSSC) using theoretical methods. In this respect, five D-π -A dyes containing organophosphole compounds as π-bridge, and tertiary aromatic amine as donor (D) were designed and theoretically investigated for dye-sensitized solar cells (DSSCs). These molecular dyes were simulated using Density Functional Theory (DFT) and Time–Dependent Density Functional Theory (TDFT) to estimate their optical and electronic properties, molecular reactivity indices, natural population analysis and Light Harvesting Efficiency (LHE). The results showed that the position of the organophosphole molecules, as well as their nature, affects the electronic and light harvesting properties making modeled compounds more proficient solar cell sensitisers.