Photoexcitation Processes in Oligomethine Cyanine Dyes for Dye-Sensitized Solar Cells-Synthesis and Computational Study.

ABSTRACT: We report density functional theory (DFT) calculations of three newly synthesized oligomethine cyanine-based dyes as potential TiO2-sensitizers in dye-sensitized solar cells. The three dyes have π-symmetry and the same acceptor side, terminating in the carboxylic anchor, but they differ through the π-bridge and the donor groups. We perform DFT and time-dependent DFT studies and present the electronic structure and optical properties of the dyes alone as well as adsorbed to the TiO2 nanocluster, to provide some predictions on the photovoltaic performance of the system. We analyze theoretically the factors that can influence the short circuit current and the open circuit voltage of the dye-sensitized solar cells. We examine the matching of the absorption spectra of the dye and dye-nanocluste

SUBMITTER: Oprea CI 

PROVIDER: S-EPMC7221816 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature