Bi@MIL-101(Fe) dual-functional hole transport layer for stable and efficient carbon-based perovskite solar cells via synergistic defect-energy modulation

Min Liu, Zhenwu Zhong, Ying Wang, Wenjun Zhang, Yan Zhang, Zhaoxiang Qi, Ying Qi, Hongyu Mi, Jian Cheng, Shu Yin and Yahong Xie

Renewable Energy, 2026, vol. 256, issue PI

Abstract: Hole transport layer (HTL) is crucial for enhancing the efficiency and stability of carbon-based perovskite solar cells (C-PSCs). However, conventional organic HTL suffer from intrinsic limitations, including interfacial corrosion, energy-level mismatch, and poor environmental resilience, which critically hinder device performance. In this study, we propose a novel inorganic HTL, bismuth-doped Fe-based metal-organic framework (Bi@MIL-101(Fe)), to address these challenges through rational interface engineering. The Bi@MIL-101(Fe) HTL synergistically coordinates electron-rich carbonyl (-C=O) groups with undercoordinated Pb2+ at the perovskite surface, effectively passivating defects and suppressing non-radiative recombination. Furthermore, the incorporation of Bi optimizes energy band alignment, facilitating efficient hole extraction and transport. The optimized C-PSC device achieves a remarkable power conversion efficiency (PCE) of 16.00 % (compared to 11.90 % for the pristine device), with enhanced fill factor (FF, 68.16 %) and short-circuit current density (JSC, 24.13 mA cm−2). Crucially, the Bi@MIL-101(Fe)-integrated device demonstrates exceptional environmental stability, retaining 85.67 % of its initial PCE after 1080 h of exposure to ambient conditions (T: 20–30 °C, RH: 25–55 %) without encapsulation. This work underscores the dual functionality of Bi@MIL-101(Fe) as both a defect-passivating agent and an energy-level mediator, providing a strategic pathway for developing robust inorganic HTL in next-generation photovoltaics.

Keywords: Carbon-based perovskite solar cells; Metal-organic frameworks; Hole transporting layer; MIL-101(Fe); Bi@MIL (search for similar items in EconPapers)
Date: 2026
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Persistent link: https://EconPapers.repec.org/RePEc:eee:renene:v:256:y:2026:i:pi:s0960148125023997

DOI: 10.1016/j.renene.2025.124735

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