First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub>

First-Principles Study of Halide Modulation on Deep-Level Traps in FAPbI<sub>3</sub>

In this study, we investigate the influence of the halogen elements bromine (Br) and chlorine (Cl) on iodine defect properties primarily in FAPbI<sub>3</sub> through first-principles calculations, aiming to understand the effect of high defect densities on the efficiency of organic–inorg...

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Bibliographic Details
Main Authors: Jiaqi Dai, Wenchao Tang, Tingfeng Li, Cuiping Xu, Min Zhao, Peiqi Ji, Xiaolei Li, Fengming Zhang, Hongling Cai, Xiaoshan Wu
Format: Article
Language:English
Published: MDPI AG 2025-06-01
Series:Nanomaterials
Subjects:
halide perovskite
point defect
trap level
first-principle calculation
Online Access:https://www.mdpi.com/2079-4991/15/13/981
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