Stabilizing Ni<sup>3+</sup>-Rich NiO<sub>x</sub>/Perovskite Interface via Dual Coordination for Efficient and Durable Perovskite Photovoltaics.

Chen, Chong; Lu, Chen; Suo, Zhen-Yang; Mu, Xijiao; Yang, Yongping; Cao, Jing · Adv Mater · 2026

basic_science · Level V

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Abstract

While nickel oxide (NiO<sub>x</sub>) is widely employed as an efficient hole-transport material, the surface Ni<sup>3+</sup> species required for effective transport are unstable and can drive unfavorable interfacial reactions with the perovskite layer. Herein, we introduce a tetraoxopyridine-functionalized porphyrin molecule to stabilize a Ni<sup>3+</sup>-rich NiO<sub>x</sub>/perovskite interface through dual coordination. Two oxopyridines in porphyrin act as hard Lewis bases that coordinate with hard-acidic Ni<sup>3+</sup> sites on NiO<sub>x</sub>, while the other two interact with Pb<sup>2+</sup> in the perovskite lattice. Such a situation reduces interface defect formation, slows degradation, and helps maintain film integrity, while the conjugated porphyrin macrocycle promotes efficient hole extraction. Devices with the modified NiO<sub>x</sub> reach the champion efficiency of 27.05% (0.062 cm<sup>2</sup>) and 21.8% (21.54 cm<sup>2</sup> aperture area), retaining >95% of the initial efficiency after 2000 h of continuous 1-sun operation at the maximum power point. This work establishes a robust molecular-engineering route to stabilize surface Ni<sup>3+</sup> in NiO<sub>x</sub> and support high-efficiency, long-lived perovskite solar cells.