Enhancing dye sensitized solar cells performance through quinoxaline based organic dye sensitizers

We present the characterization of seven newly developed organic dyes tailored for application in dye-sensitized solar cells (DSSCs). At the core of their structures is 8,10-di(thiophen-2-yl) trithieno[3,4-b:3′,2′-f:2″,3″-h] quinoxaline, serving as the electron-donor group across all dyes. Employing density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques with the CAM-B3LYP level and 6-31G(d,p) basis set, we delved into molecular structures, frontier molecular orbitals (FMOs), and various electronic chemical properties. This investigation is aimed at unraveling their ultraviolet–visible (UV–Vis) absorption properties, electron injection free energy, and global hardness (η), electronegativity (χ), and chemical potential (µ). These insights shed light on the stability and potential utility of these dyes as sensitizers in DSSCs. Furthermore, computation and discussion of the open-circuit voltage (\({V}_{OC}\)) underscored the promising nature of these seven new organic dyes with D-A molecules, positioning them as strong contenders for DSSC applications, all anchored around 8,10-di(thiophen-2-yl) trithieno[3,4-b:3′,2′-f:2',3″-h] quinoxaline as the electron-donor group.