Simultaneous Passivation of Perovskite Interfaces at Multiple Active Sites Improves Device Performance: Combining Theory and Experiment.

Li LiuErnest BiYongheng ChenXifang ChenPengyu SuGongfa LiHanjun ZouZao Yi

Published in: The journal of physical chemistry letters (2024)

A multisite interface passivation material named 2-mercapto-4-methyl-5-thiazoleacetic acid (MMTA) is used to optimize the perovskite film top interface. DFT calculations and experiments show that MMTA can effectively passivate interface defects. Finally, the champion device's photoelectric conversion efficiency reached 23.44%, which possessed long-term stability.

Keyphrases

solar cells
room temperature
density functional theory
high efficiency
molecular dynamics
molecular dynamics simulations
molecular docking
ionic liquid