近日，陕西师范大学赵奎团队报道了钙钛矿太阳能电池配体的立体电子操纵。该研究于2026年5月13日发表在《自然》杂志上。

钙钛矿/电荷传输层异质结的界面损失仍然是实现高性能钙钛矿太阳能电池的关键障碍。虽然分子配体可以钝化界面空位缺陷，但其垂直锚定几何构型会增加界面传输路径，从而不利于电荷传输。

研究组证明，通过立体电子效应对配体吸附拓扑结构进行调控，能够降低界面能量损失，从而实现高效稳定的钙钛矿太阳能电池。通过策略性地将苯环中的碳原子替换为氮原子以构建吡啶环或嘧啶环，研究组设计出同时通过Pb-N配位键和Pb-I-π相互作用锚定在钙钛矿上的配体，使单个分子具有双重协同结合模式。

这种相互增强的立体电子相互作用驱动配体采取热力学上有利的平面排列方式，在实现原子尺度缺陷修复的同时，保持亚纳米尺度的跨界面电荷传输。优化后的界面结构实现了26.85%的稳定功率输出，其经认证的反向扫描和正向扫描效率分别为27.41%和26.35%。此外，该太阳能组件表现出卓越的运行稳定性，在户外实地测试258天后，仍能保持初始组件效率的85.8%。

附：英文原文

Title: Stereoelectronic manipulation of ligands for perovskite solar cells

Author: Yang, Tinghuan, Zhao, Erxin, Wu, Nan, Chang, Xiaoming, Tian, Chenqing, Wang, Hai-Long, Zhang, Lu, Gu, Nannan, Nie, Ting, Yang, Ye, Zhang, Zheng, Xu, Tianfei, Chen, Xin, Wang, Shuang, Niu, Tianqi, Xu, Niansheng, Ma, Chuang, Li, Haojin, Yan, Buyi, Ding, Zicheng, Liu, Shengzhong Frank, Gao, Feng, Zhao, Kui

Issue&Volume: 2026-05-13

Abstract: Interfacial losses at perovskite/charge transport layer heterojunctions persist as a critical barrier to achieving high-performance perovskite solar cells.1-5 While molecular ligands can passivate interfacial vacancy defects, their vertical anchoring geometry compromises charge transport by increasing interfacial transport pathway. Here, we demonstrate that stereoelectronic manipulation of ligand adsorption topology advances interfacial minimum energy loss for efficient and stable perovskite solar cells. By strategically replacing benzene carbons with nitrogen atoms to create pyridine or pyrimidine rings, we design ligands that concurrently anchor to the perovskite through Pb-N coordination bonds and Pb-I-π interactions, endowing a single molecule with dual, synergistic binding modes. This mutually reinforcing stereoelectronic interplay drives thermodynamically favorable planar alignment of ligands, enabling atomic-scale defect mitigation while maintaining sub-nanometer-scale charge transfer across the interface. The optimized interfacial architecture achieves a stabilized power output of 26.85%, with certificated reverse-scan and forward-scan efficiencies of 27.41% and 26.35%, respectively. Furthermore, the solar modules exhibit exceptional operational stability, retaining 85.8% of initial module efficiency after 258 days of outdoor real‐time field testing.

DOI: 10.1038/s41586-026-10626-0

Source: https://www.nature.com/articles/s41586-026-10626-0