Screening donor and acceptor groups for organic azo-based dyes for dye sensitized solar cells

A systematic optoelectronic studies through computational approach using DFT and TDDFT calculations have been performed to study a series of metal free donor-pi-linker- acceptor (D-pi-A) dyes involving an azo group as the primary pi-spacer. A methodical screening study as a function of changing Donor and Acceptor/anchoring groups have been performed with such dyes. The discrepancy in optoelectronic properties of the free dyes are initially calculated based on the different donors and anchors and the best donor groups are selected for the dye/TiO2 calculations for each anchoring groups. Detailed studies of the charge transfer properties, light harvesting efficiencies (LHE) and driving forces dye regeneration, charge recombination like electron injection are performed with first-principles calculations leading to new designed drugs with better driving force for azo based dye sensitized solar cells. (C) 2020 Elsevier B.V. All rights reserved.