Rational design of small molecule hole-transporting materials with a linear π-bridge for highly efficient perovskite solar cells

Abstract

Developing highly efficient small molecule hole-transporting materials (HTMs) to improve the performance of devices is one of the hot topics in the progress of perovskite solar cells (PSCs). In this...

Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research

“…Zhu et al explored the relationship between molecular structure and photovoltaic performance by designing a series of linear HTMs. 22 DFT calculations demonstrated that HTMs with triphenylamine as peripheral groups exhibited stronger interface adsorption with perovskite, and the core with a larger conjugation, especially R2-C5, demonstrated the highest hole mobility. Li et al employed quantum chemistry and MD methods to investigate the impact of π-conjugation on the electrochemical properties of HTMs, providing theoretical insights for the molecular design of HTMs for improvement of the PSCs' performance.…”

“…Experimental validation confirmed that the increased conjugated extension improved the molecular orientation, resulting in significantly enhanced photostability in undoped PSCs based on XF3. Zhu et al explored the relationship between molecular structure and photovoltaic performance by designing a series of linear HTMs . DFT calculations demonstrated that HTMs with triphenylamine as peripheral groups exhibited stronger interface adsorption with perovskite, and the core with a larger conjugation, especially R2-C5, demonstrated the highest hole mobility.…”