Computational molecular design of NIR dyes with varying anchoring groups for improving the efficiency and stability of dye-sensitized solar cells

Abstract Design and development of near-infrared (NIR) dyes with strong binding on the TiO 2 surface is inevitable for realization dye-sensitized solar cells (DSSCs) improved efficiency stability. A series NIR bearing different anchoring groups have been designed considering their suitability as sensitizers DSSCs based-on iodine-based redox electrolytes. Under Gaussian program, density functional theory (DFT)/6-311G/B3PW91 level time-dependent-DFT using polarizable continuum model shown optimum prediction highest occupied molecular orbital energy electronic absorption spectra. The reliability calculated results was validated by corresponding experimental some representative dyes. It has demonstrated that ? max at full width half maximum in spectra exhibited an excellent match experimentally estimated Eg leading to proposal a new method construction theoretical band diagram. Amongst newly sensitizers, dual like SQ-149, SQ-150, SQ-158, SQ-161 SQ-162 are highly promising not only good photon harvesting but also impart DSSC