Publication date: 21st July 2025
Perovskite solar cells (PSCs) have attracted worldwide attention due to their high power conversion efficiency (PCE) and low-cost solution processing. Besides the film and interfacial engineering of the perovskite layer, the development of hole-collecting materials (HCMs) is a critical key to boosting the performance of PSCs.
In p-i-n PSCs, the use of chemically adsorbed monolayers that can efficiently collect photo-generated holes from the perovskite layer and transport them to a transparent conducting oxide (TCO) electrode as the hole-collecting layer (HCL) has become one of the mainstream directions.[1]
Recently, we developed a tripodal molecule composed of a triazatruxene core connected with three phosphonic acid anchoring groups (PATAT).[2] We demonstrated that after being chemically adsorbed on the TCO surface, PATAT molecules tend to form a monolayer with a face-on orientation, resulting in improved hole-collection compared to their monopodal counterpart, and the corresponding p-i-n PSCs using the PATAT monolayer as HCL exhibited PCEs up to 23%. However, PATAT still has its own drawbacks that need to be improved, such as its difficulty in further functionalization and the hydrophobicity of its monolayer.
In this work, we designed a series of isotriazatruxene derivatives bearing three phosphonic acid anchoring groups, iso-PATAT and its halogen-substituted analogues, as hole-collecting monolayer materials. Isotriazatruxene is an isomer of triazatruxene, which has two indole moieties facing each other, leading to a steric hindrance when bulky substituents such as alkyl phosphonic acid groups were introduced into –NH positions. Taking advantage of this point, after being chemically adsorbed, instead of binding to the TCO surface, some phosphonic acid groups would point upward, leading to a hydrophilic monolayer and improved surface wettability.
P-i-n PSC devices using these iso-PATAT molecules as hole-collecting monolayers were fabricated and evaluated. The single-junction and monolithic all-perovskite tandem solar cells fabricated with iso-PATAT derivatives showed a champion efficiency approaching 26 and 29%, respectively.
In this presentation, molecular design, characterization, and device evaluation will be discussed in detail.
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