Co-Passivation of Buried Interfaces in Perovskite Solar Cells with Sulfonate and Amine Salts

The Journal of Physical Chemistry Letters. 2026. Vol. 17. No. 2. P. 685–690.

Taye B., Bi Z., Zhilenkov A., Cao S., Luo S., Gutsev L., Liu D., Saidani O., Gutsev G., Vasenko A., Prezhdo O., Xu X.

Interfacial defects remain a key limitation of the performance of perovskite solar cells (PSCs). Using first-principles density functional theory (DFT) and SCAPS-1D device simulations, we examine how sulfonate and primary amine salts can jointly passivate the SnO2/perovskite buried interface. The sulfonate group forms strong S–O–Sn bonds with surface Sn atoms, while the ammonium cation anchors to undercoordinated Pb2+ through N–H···I interactions, creating a complementary interfacial dipole and lowering the trap density. Calculated adsorption energies up to −4.53 eV confirm robust binding and efficient defect deactivation. Device simulations calibrated to experimental parameters yield an initial efficiency of 20.95% and increase to 28.8% after optimizing thicknesses and defect densities. Efficiencies above 30% arise in the near-ideal trap-free regime and represent theoretical upper limits for this architecture. Overall, the combined DFT and SCAPS analysis shows that cooperative sulfonate–amine passivation effectively mitigates non-radiative recombination and provides molecular guidelines for improving buried interfaces.

Keywords: интерфейсы, interfaces, perovskite solar cells, passivation, пассивация, перовскитные солнечные элементы, Interfacial defects, дефекты интерфейсов

Publication based on the results of: Разработка высокоэффективных и стабильных перовскитных солнечных элементов (2027)