Computational Investigation of the Stability and Efficiency of Indenoindene-based A-π-D-π-A Type Compounds in Organic Photovoltaics Cells

This paper analyzes the computational aspects of a planar non-fullerene acceptor, specifically indenoindene (IDTIC-4F), in the context of organic solar cell production. The B3LYP/6-31G(d,p) and TD-B3LYP/6-31G(d,p) methods are identified for predicting optoelectronic properties, with calculations comparing HOMO and LUMO energies, Egap, λmax to experimental results. Illustrative techniques, including TDM, RDG, ELF analysis, and hole/electron isosurface, depict electronic excitation processes and electron-hole positioning. The study evaluates IDTIC-4F as an electron donor alongside fullerenes and their derivatives, revealing varied Voc values (0.754 to 1.254 V). Emphasizing IDTIC-4F's substantial potential, the research suggests its promising viability as an electron donor for solar cell integration