Defect Passivation and Crystallization Regulation in Wide-Bandgap Perovskites via p-Cyanobenzenesulphonamide Molecular Additive.

Authors

Samia Osman Hamid Mohammed, Muhammad Rafiq, Muhammad Tahir, Keqing Huang, Yang Ding, Xinyue Wang, Fawad Aslam, Waqas Khan, Hengyue Li, Junliang Yang

Published in

The journal of physical chemistry letters. Jun 17, 2026. Epub Jun 17, 2026.

Abstract

Wide-bandgap (WBG) perovskites are essential for tandem photovoltaic applications, yet their performance is limited by defect-induced nonradiative recombination and suboptimal crystallization behavior. Here, we introduce p-cyanobenzenesulphonamide (p-CBSA) as a multifunctional molecular additive to regulate crystallization and passivate defect states in methylammonium-free Cs_0.15FA_0.85Pb(I_0.77Br_0.23)₃ perovskite films. Density functional theory calculations and spectroscopic analyses indicate that p-CBSA interacts strongly with undercoordinated Pb²⁺ sites through its sulfonyl and cyano functional groups, facilitating effective defect passivation. Incorporation of p-CBSA promotes improved crystallinity, enlarged grain domains, and reduced trap-states, leading to prolonged carrier lifetimes and suppressed nonradiative recombination. As a result, inverted WBG perovskite solar cells achieve a champion power conversion efficiency of 22.14%, significantly exceeding that of control devices. This work demonstrates an effective molecular additive strategy for improving film quality and photovoltaic performance in WBG perovskites relevant to tandem solar cell applications.

PMID:
42308167
Bibliographic data and abstract were imported from PubMed on 18 Jun 2026.

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