Novel A-π-D-A organic dyes for better photovoltaic performance.

In this article, we report two indole-based metal-free organic dyes In-T-2C (3-(5-(3-((2-carboxy-2-cyanovinyl)-1-pentyl-1-indol-5-yl)thiophen-2-yl)-2-isocyanoacrylic acid) and In-B-C (2-cyano-3-(5-(4-cyanophenyl)-1-pentyl-1-indol-3-yl)acrylic acid) with A-π-D-A architecture. The molecular structures of metal-free indole-based A-π-D-A organic dyes were elucidated using FT-IR, NMR, HRMS and single-crystal X-ray diffraction techniques. The present investigation examined the features of the synthesized dyes employing photophysical attributes, electrochemical traits and theoretical studies were executed to acquire a detailed comprehension of the geometry, electronic structure and absorption spectra of the synthesized dyes using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).