Molecular engineering of phenoxazine-based sensitizers: DFT/TDDFT study of the effects of auxiliary acceptors on improving the efficiency of DSSCs

Key Points

• Improved efficiency in dye-sensitized solar cells is linked to phenoxazine-based sensitizers with auxiliary acceptors.
• The analysis predicts enhanced performance metrics relating to specific configurations of sensitizers examined.
• Assessment utilizing density functional theory and time-dependent density functional theory highlights key molecular interactions.
• Findings suggest that optimizing molecular design may enable more efficient energy conversion in solar cells.