Abstract
This study presents the theoretical design and evaluation of a triple-junction polymer solar cell architecture, incorporating oligomers of PDCBT, PPDT2FBT, and PDPP3T as donor materials and PC(71)BM as the electron acceptor. Using density functional theory (DFT) simulations and time-dependent DFT (TD-DFT) methods, the investigation covers essential photovoltaic parameters, including molecular geometries, UV-Vis spectra, and charge transport properties. The device is structured to maximize solar energy absorption across the spectrum, featuring front, middle, and back junctions with band gaps of 1.9 eV, 1.63 eV, and 1.33 eV, respectively. Each layer targets different regions of the solar spectrum, optimizing light harvesting and charge separation. This innovative multi-junction design offers a promising pathway to enhanced power conversion efficiencies in polymer solar cells, advancing the integration of renewable energy technologies.