Publication date: 11th March 2026
Solar energy is a clean, renewable resource that reduces greenhouse gas emissions and dependence on fossil fuels. Perovskite-based photovoltaic devices are promising next-generation technologies due to their high efficiency and low cost. Perylene, a polycyclic aromatic hydrocarbon (PAH), offers excellent electronic properties from its extended π-conjugation and photostability. Its π-π stacking interactions enable efficient charge transport. In this study, side-chain functionalized perylene diimide (PDI) molecules were synthesized, with PDIAPI showing the best performance as an electron transport layer (ETL) in perovskite solar cells. The synthesis used hydrothermal conditions with water as a solvent, offering a greener alternative to traditional organic methods. Band gap and electron affinity were evaluated theoretically using Density Functional Theory (DFT) at the B3LYP/6-311G* level and experimentally via cyclic voltammetry (CV), differential pulse voltammetry (DPV), and UV-Vis spectroscopy. Calculated values were 2.32 eV (band gap) and 6.28 eV (electron affinity), while experimental values were 2.11 eV and 6.38 eV, showing good agreement. Devices with PDIAPI ETL showed open-circuit voltage (Voc) and short-circuit current density (Jsc) comparable to fullerene-based references for MAPI, and higher Jsc for wide-bandgap MAPBr perovskites, due to improved band alignment and charge transfer—highlighting its suitability for tandem and multi-junction solar cells.
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