Abstract
In this study, two different organic dyes with a D-π1-R-π2-A structure were designed from the reference dye E0 with a D-π1-π2-A structure (E3-E4). By adding 2,3-dicyanopyrirazinophenanthrene between the π-bridges on the reference dye E0 and changing the π-bridge, dyes designed to examine the photovoltaic features for use in dye-sensitized solar cell (DSSC) devices were obtained. Various properties of the designed dyes, such as their geometrical structures, absorption spectra, nonlinear optical properties (NLOs), energy levels, boundary molecular orbitals, and some photovoltaic and chemical reactivity parameters, were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to improve the performance of Dye-Sensitized Solar Cells (DSSCs). The calculated theoretical results concluded that E4 of the designed dyes can have a high short-circuit current and better power conversion energy (PCE) compared with E0. These results indicate that adding different auxiliary ligands and modifying the π-bridges can effectively improve the photovoltaic performance of the system.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
