Interfacial engineering with a carbonyl-functionalized truxene self-assembled monolayer for high efficiency and stable NiOX-based perovskite solar cells

초록

Self-assembled monolayers (SAMs) are essential interfacial materials used in perovskite solar cells (PSCs), offering significant advantages such as defect passivation, improved energy level alignment, and efficient charge extraction. In this study, we enhanced the performance of PSCs by incorporating a novel truxene-based SAM, 5,10-bis(phosphonic acid)-5,10-diazatruxen-15-one (DPA-TXO) with sputtered nickel oxide (NiOX). DPA-TXO is strategically designed with dual phosphonic acid groups and a carbonyl group along with a π-conjugated core, which reduce defects and improve stability, thereby enhancing the interfacial properties. The phosphonic acid groups form robust bonds with Ni ions on the NiOX surface, while the carbonyl group interacts with uncoordinated Pb2+ in the perovskite layer, facilitating defect passivation and providing a more hydrophilic surface that improves perovskite film quality. Furthermore, the high-quality NiOX film produced via sputtering exhibited superior crystallinity and reduced defects, leading to a remarkable power conversion efficiency of 24.01% and outstanding long-term stability of the PSC, maintaining 95.8% of its initial efficiency over 2520 h under continuous illumination. Hence, the proposed strategy is a viable molecular design strategy for achieving stable and high-performance PSCs via interfacial chemical engineering. © 2026 Elsevier B.V.

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