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Updated: Jun 17, 2026

Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Weak interactions in mixed symmetric and asymmetric self-assembled monolayers for perovskite solar cells: a classical
Jun Tang1, Hehuan Bai1, Xiaoding Zhang2
1Key Laboratory of Optoelectronic Technology and Systems (Ministry of Education), College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China. ru.li@cqu.edu.cn.
Abstract:
Self-assembled monolayers (SAMs) serve as critical hole-transporting components at the buried interfaces of high-performance inverted perovskite solar cells (PSCs). Herein, comprehensive classical molecular dynamics (MD) simulations were performed to elucidate the intricate non-covalent interactions governing the co-assembly of symmetric and asymmetric SAM configurations. Our molecular insights reveal that the asymmetric SAMs possess a pronounced dipole moment that promotes robust interfacial hydrogen bonding while simultaneously mitigating homo molecular π-π packing. Crucially, blending symmetric and asymmetric SAMs further decouples the π-π interactions, thereby synergistically boosting anchoring stability and maximizing surface coverage. Overall, these findings demonstrate that precise manipulation of weak non-covalent interactions within SAM networks represents a potent and generalizable paradigm for optimizing interfacial properties in advanced optoelectronics.
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