机器学习辅助研究金属卤化物包光体中的良性离子迁移

IF 4.8 2区 化学 Q2 CHEMISTRY, PHYSICAL
Ning-Jing Hao, Rui Dai and Chuan-Jia Tong*, 
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引用次数: 0

摘要

缺陷辅助离子迁移是导致有机-无机混合金属卤化物过氧化物太阳能电池不稳定和非辐射损失的重要问题之一。在这项工作中,基于深电位(DP)模型,采用了长时间尺度分子动力学(MD)模拟来捕捉间隙辅助碘迁移过程。结果表明,当间隙碘(Ii)开始迁移时,严重的结构畸变变得温和,削弱了电子振动相互作用。碘三聚体诱导的深阱态经历了一个 "深-浅-深 "的动态过程,最终导致在间隙辅助碘迁移过程中载流子寿命的改善。我们的工作证实了不同的动态过程在卤化物包晶石中具有很强的相关性,并证明了被认为是有害的离子迁移在特定情况下可以变成有益的。报告的结果为提高 CH3NH3PbI3 包晶太阳能电池的效率提供了新的基本见解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Machine-Learning-Assisted Investigation on Benign Ion Migration in Metal Halide Perovskites

Machine-Learning-Assisted Investigation on Benign Ion Migration in Metal Halide Perovskites

Defect-assisted ion migration is one of the important issues that results in instability and non-radiative losses in hybrid organic–inorganic metal halide perovskite solar cells. In this work, based on the deep potential (DP) model, a long-time-scale molecular dynamics (MD) simulation has been employed to capture the interstitial-assisted iodine migration process. The results indicate that, when interstitial iodine (Ii) begins to migrate, the serious structural distortion becomes mild, weakening the electron–vibration interaction. The deep trap state induced by the iodine trimer undergoes a “deep–shallow–deep” dynamic process, which ultimately leads to an improvement of the carrier lifetime during the interstitial-assisted iodine migration process. Our work confirms that different dynamic processes are strongly correlated in halide perovskites and demonstrates that ion migration, considered to be detrimental, can become benign in a particular case. The reported results provide new fundamental insight to improve the efficiency of CH3NH3PbI3 perovskite solar cells.

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来源期刊
The Journal of Physical Chemistry Letters
The Journal of Physical Chemistry Letters CHEMISTRY, PHYSICAL-NANOSCIENCE & NANOTECHNOLOGY
CiteScore
9.60
自引率
7.00%
发文量
1519
审稿时长
1.6 months
期刊介绍: The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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