Theoretical Exploration of Copper Based Electrolytes for Third Generation Dye Sensitized Solar Cells

Dye-sensitized solar cells (DSSCs) present a promising avenue for addressing the escalating need for clean energy solutions. These innovative cells offer a sustainable approach to meet the rising demands for environmentally friendly power sources. An assessment was conducted on a copper complex containing a hexadentate ligand, serving as a redox shuttle, alongside triphenylamine-based organic dyes in the construction of DSSC. This study thoroughly investigates the electronic structures, FMO, MEP surfaces, and photophysical properties of copper redox shuttle and triphenylamine dyes employing DFT and TDDFT calculations. The copper system, [Cu(bpyPY4)]2+/+, analyzed in this study, is anchored by the hexadentate polypyridyl ligand bpyPY4 (6,6′-bis(1,1-di(pyridine-2-yl)ethyl)-2,2′-bipyridine), scrutinized as a redox shuttle (RS). The assessed redox potential for [Cu(bpyPY4)]2+/+ is -4.67 eV. This indicates that the dye can effectively undergo regeneration by transferring electrons from the reduced form of the redox shuttle to the oxidized form of the dye. The photovoltaic efficiency has been analyzed with regard to various factors, including the energy gap between the HOMO and LUMO, the excited-state oxidation potential (Edye*), electron injection ability (∆Ginj), electron regeneration (∆Greg), light harvesting efficiency, short-circuit current density (JSC) and the open-circuit voltage (Voc). This study sheds light on present-day developments and forthcoming prospects in utilizing 3d transition metal-based redox shuttles, presenting them as compelling candidates for integration with organic dyes in Dye-Sensitized Solar Cells (DSSCs). This integration holds promise for more efficient solar spectrum absorption and enhanced performance of solar devices.