Self-assembled monolayers (SAMs) have been successfully employed to enhance the efficiency of inverted perovskite solar cells (PSCs) and perovskite/silicon tandem solar cells due to their facile low-temperature processing and superior device performance. Nevertheless, depositing uniform and dense SAMs with high surface coverage on metal oxide substrates remains a critical challenge. In this work, we propose a holistic strategy to construct composite hole transport layers (HTLs) by co-adsorbing mixed SAMs (MeO-2PACz and 2PACz) onto the surface of the H₂O₂-modified NiO_x layer. The results demonstrate that the conductivity of the NiO_x bulk phase is enhanced due to the H₂O₂ modification, thereby facilitating carrier transport. Furthermore, the hydroxyl-rich NiO_x surface promotes uniform and dense adsorption of mixed SAM molecules while enhancing their anchoring stability. In addition, the energy level alignment at the interface is improved due to the utilization of mixed SAMs in an optimized ratio. Furthermore, the perovskite film crystal growth is facilitated by the uniform and dense composite HTLs. As a result, the power conversion efficiency of PSCs based on composite HTLs is boosted from 22.26% to 23.16%, along with enhanced operational stability. This work highlights the importance of designing and constructing NiO_x/SAM composite HTLs as an effective strategy for enhancing both the performance and stability of inverted PSCs.

中文翻译：

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用于实现高效倒置钙钛矿太阳能电池的自组装分子调控策略

自组装单层（SAM）因其易于低温加工和卓越的器件性能而已成功用于提高倒置钙钛矿太阳能电池（PSC）和钙钛矿/硅串联太阳能电池的效率。然而，在金属氧化物基底上沉积具有高表面覆盖率的均匀致密的 SAM 仍然是一个严峻的挑战。在这项工作中，我们提出了一种整体策略，通过将混合的 SAM（MeO-2PACz 和 2PACz）共吸附到 H ₂ O ₂改性的 NiO _x层的表面来构建复合空穴传输层（HTL）。结果表明，由于H ₂ O _{2改性，NiO x}体相的电导率得到增强，从而促进载流子传输。此外，富含羟基的NiO _x表面促进混合SAM分子的均匀和致密吸附，同时增强其锚定稳定性。此外，由于以优化的比例使用混合 SAM，界面处的能级排列得到改善。此外，均匀致密的复合空穴传输层有利于钙钛矿薄膜晶体的生长。结果，基于复合HTL的PSC的功率转换效率从22.26%提高到23.16%，同时提高了运行稳定性。这项工作强调了设计和构建 NiO _x /SAM 复合 HTL 作为增强倒置 PSC 性能和稳定性的有效策略的重要性。