Designing Efficient Metal-Free Dye-Sensitized Solar Cells: A Detailed Computational Study.

ABSTRACT: The modulation of molecular characteristics in metal-free organic dyes holds significant importance in dye-sensitized solar cells (DSSCs). The D-π-A molecular design, based on the furan moiety (π) in the conjugated spacer between the arylamine (D) and the 2-cyanoacrylic acid (A), was developed and theoretically evaluated for its potential application in DSSCs. Utilizing linear response time-dependent density functional theory (TDDFT) with the CAM-B3LYP functional, different donor and acceptor groups were characterized in terms of the electronic absorption properties of these dyes. All the studied dye sensitizers demonstrate the ability to inject electrons into the semiconductor's conduction band (TiO₂) and undergo regeneration through the redox potential triiodide/iodide (I

SUBMITTER: Mustafa FM 

PROVIDER: S-EPMC10488533 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature