Publication date: 11th March 2026
Molecularly engineered interlayers have emerged as a powerful strategy to enhance the efficiency and stability of perovskite solar cells. [1] These interfacial layers bridge structural and electronic mismatches between the perovskite and charge transport layers (CTLs), yet the underlying mechanisms of charge transport across such interfaces remain poorly understood. In particular, it is unclear whether photogenerated electrons and holes cross the interface via tunneling or hopping mechanisms. Tunneling occurs when carriers transfer across energy barriers between the perovskite and CTL, whereas hopping can proceed stepwise through the redox-active levels of the molecular layer or directly between the perovskite and CTL. Here, we investigate charge transfer across perovskite/molecular layer/CTL interfaces using large-scale density functional theory (DFT) calculations. Our approach combines electronic-structure analysis with real-space electron density maps and projected local density of states to assess energy-level alignment and spatial charge localization at the interface. We apply this approach to experimentally realized perovskite devices [2–4] incorporating both electroactive and insulating interlayers, elucidating how molecular properties and interfacial interactions affect charge transport in the device. Our results provide a comprehensive picture of interfacial charge transfer mechanisms from a first-principles perspective, offering guidance for the rational design of molecular interlayers in perovskite photovoltaics.
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