Effective lifetime of non‐equilibrium carriers in perovskite‐inspired Cu2AgBiI6

IF 2.5 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physica Status Solidi-Rapid Research Letters Pub Date : 2024-05-28 DOI:10.1002/pssr.202400134

Zenghua Cai, Chen-Min Dai, Chunlan Ma

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Abstract

: Perovskite‐inspired materials are potential alternatives to lead halide perovskites, as they not only inherit the benign optoelectronic properties, but also diminish the stability and toxicity issues of lead halide perovskites. As a newly discovered perovskite‐inspired material, Cu2AgBiI6 has exhibited promising potential for photovoltaic applications. However, studies on its fundamental properties related to photovoltaic performance are scarce, particularly from a theoretical perspective. Here, we systematically investigate the effective lifetime of non‐equilibrium carriers (photo‐excited charge carriers), a critical property affecting the photovoltaic performance of Cu2AgBiI6, based on the non‐adiabatic molecular dynamics simulations. We find that under the standard solar spectrum illumination, the dominant recombination mechanism affecting the effective lifetime can be band‐to‐band nonradiative decay, band‐to‐band radiative decay, or Shockey‐Read‐Hall (SRH) defect‐assisted decay. The specific mechanism is highly dependent on the radiative recombination coefficient and the density of defect recombination levels. The effective lifetime can vary from 0.1 ms to 10 ns. When considering different illumination conditions (generation rates), Auger decay can also become the dominant recombination mechanism, with the effective lifetime varying from 0.1 s to 0.1 ns. These findings could be vital for further experimental researches aimed at enhancing the power conversion efficiency of Cu2AgBiI6‐based solar devices.This article is protected by copyright. All rights reserved.

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包晶启发的 Cu2AgBiI6 中非平衡态载流子的有效寿命

:受包晶石启发的材料是卤化铅包晶石的潜在替代品，因为它们不仅继承了卤化铅包晶石的良性光电特性，还减少了卤化铅包晶石的稳定性和毒性问题。作为一种新发现的包晶启发材料，Cu2AgBiI6 在光伏应用方面展现出了巨大的潜力。然而，对其与光伏性能相关的基本特性的研究却很少，特别是从理论角度。在此，我们基于非绝热分子动力学模拟，系统地研究了影响 Cu2AgBiI6 光伏性能的关键特性--非平衡载流子（光激发电荷载流子）的有效寿命。我们发现，在标准太阳光谱照射下，影响有效寿命的主要重组机制可能是带间非辐射衰变、带间辐射衰变或 Shockey-Read-Hall（SRH）缺陷辅助衰变。具体机制在很大程度上取决于辐射重组系数和缺陷重组水平密度。有效寿命从 0.1 毫秒到 10 毫微秒不等。当考虑到不同的照明条件（生成率）时，欧杰衰变也会成为主要的重组机制，有效寿命从 0.1 秒到 0.1 毫微秒不等。这些发现对于旨在提高基于 Cu2AgBiI6 的太阳能设备的功率转换效率的进一步实验研究至关重要。本文受版权保护。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physica Status Solidi-Rapid Research Letters 物理-材料科学：综合

CiteScore

5.20

自引率

3.60%

发文量

208

审稿时长

1.4 months

期刊介绍： Physica status solidi (RRL) - Rapid Research Letters was designed to offer extremely fast publication times and is currently one of the fastest double peer-reviewed publication media in solid state and materials physics. Average times are 11 days from submission to first editorial decision, and 12 days from acceptance to online publication. It communicates important findings with a high degree of novelty and need for express publication, as well as other results of immediate interest to the solid-state physics and materials science community. Published Letters require approval by at least two independent reviewers. The journal covers topics such as preparation, structure and simulation of advanced materials, theoretical and experimental investigations of the atomistic and electronic structure, optical, magnetic, superconducting, ferroelectric and other properties of solids, nanostructures and low-dimensional systems as well as device applications. Rapid Research Letters particularly invites papers from interdisciplinary and emerging new areas of research.