Publication date: 11th March 2026
Since the concept of perovskite solar cells was first introduced in 2009, the device performance has improved dramatically [1]. In recent years, self-assembled molecules (SAMs) have been introduced as hole selective contacts in perovskite solar cells, representing an important milestone in the development of this field [2,3]. To date, the certified power conversion efficiency (PCE) of single-junction perovskite solar cells has exceeded 27%. However, systematic investigations on the influence of SAM molecular symmetry on device performance remain relatively limited. In this work, four SAM molecules with different structural symmetries (including symmetric and asymmetric configurations) were designed and synthesized. These molecules were employed as hole selective contacts in p–i–n structured perovskite solar cells for a systematic study.
Our results reveal that symmetric SAM molecules tend to form more ordered and compact assemblies on the ITO surface, which effectively reduces interfacial charge transport resistance and significantly improves the fill factor (FF). In contrast, asymmetric SAM molecules exhibit better energy level alignment with the perovskite layer and more effectively guide the conversion of PbI₂ into perovskite, thereby leading to a notable enhancement in the open-circuit voltage (Voc).
These findings highlight the critical role of molecular symmetry in SAM-based interfaces and provide valuable insights for the rational design of next-generation SAM molecules for high-performance perovskite solar cells.
I am very grateful for the funding support from ERC Advanced EXCITED (002018-03).
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