Publication date: 5th November 2025
Interfacial molecules play a pivotal role in achieving high efficiency and durability in perovskite solar cells (PSCs). In this talk, I will introduce our recent progress in designing hole-selective molecules for both n-i-p and p-i-n PSCs, as well as our efforts in discovering novel perovskite surface passivation molecules using generative AI.
For n-i-p PSCs, we designed hole-selective molecules with (1) dual-site anchoring units whose molecular dimensions match the perovskite lattice, and (2) strong dipole moments that enhance interfacial affinity. These molecular designs enable robust interfacial interactions, leading to effective defect passivation, accelerated hole extraction, and improved device stability. For p-i-n PSCs, (3) we developed hole-selective molecules featuring a double donor–acceptor conjugated framework with spatially separated frontier orbitals, allowing strong bifacial binding to both metal oxide substrates and perovskite layers. This strategy significantly enhances both efficiency and operational durability.
Finally, (4) an AI-assisted molecular discovery framework was established by integrating discriminative and generative models based on large language models. Several representative molecules identified through this approach were experimentally validated, demonstrating excellent passivation capability and improved photovoltaic performance in realistic device configurations.
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