Publication date: 11th March 2026
Surface defects, degradation pathways, and interfacial band alignment strongly influence both the operational stability and power-conversion efficiency of perovskite solar cells, yet the underlying atomic-scale mechanisms remain incompletely understood. Our recent work [1] addresses the interface-limited charge-extraction bottleneck by introducing ferrocenium-based dopants for spiro-OMeTAD. We employed density functional theory (DFT) and ab initio molecular dynamics to elucidate the dopant-perovskite interactions at the absorber/HTL interface. Atomistic simulations on the MAPbI3 surface show strong electronic coupling between the Fe centre/cyclopentadienyl rings and surface Pb, inducing pronounced band bending and a ~1.01 eV decrease in the surface work function. The resulting ferrocene-surface hybridised states raise the highest occupied levels and provide efficient intermediate channels for hole transfer into spiro-OMeTAD. Consistent with experimental trends, this interfacial engineering significantly enhances hole extraction and device performance. In a separate study [2], motivated by film-forming polymer nanoparticles (“nanogels”) used as scalable protective coatings, we investigated nanogel-perovskite interactions using FAPbI3 as a model system. We identify robust adsorption mediated by Pb⚊O bonding; room-temperature simulations on defective slabs further reveal favourable binding configurations in which oxygen atoms preferentially passivate iodine-vacancy sites. These atomistic motifs rationalise spectroscopic signatures (XPS/FTIR) associated with C⚌O and C⚊O coordination to Pb, supporting a mechanism whereby polymeric nanogel coverage enhances surface stability and interfacial adhesion. Collectively, these simulations demonstrate that rational surface and interface treatments can simultaneously improve operational stability and device performance in perovskite solar cells.
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