Role of π-Spacers and Acceptors in Regulating the Photophysical Properties of BTPA Donor-Based Dyes: First-Principles Approach.

ABSTRACT: Dye-sensitized solar cells (DSCs) have the potential to access sunlight in the near-infrared (NIR) region. A precise understanding of the design and stability of photosensitizers is one of the ways to improve efficiency. Through this computational study, we systematically investigated the effect of π-spacers and acceptor groups on the photophysics of the BTPA-based dye to access photons from the NIR region. We incorporated two distinct acceptor groups, benzoic acid (BA) and cyanoacrylic acid (CA), with 20 different π-spacers such as BBT and iso-BBT fragments. Our calculation found that the asymmetry of the π-spacers is the decisive factor in lowering the energy gap. Thus, the bathochromic shift of the absorption peak is to the NIR region. Our result revealed that the maximum absorption pea

SUBMITTER: Roy JK 

PROVIDER: S-EPMC12683642 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature