Substitutional Chemistry of MAPbI3: Gaining Control over Material Photostability and Photovoltaic Performance via Pb2+ Replacement

IF 18.5 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Advanced Functional Materials Pub Date : 2024-11-20 DOI:10.1002/adfm.202407571

Marina I. Ustinova, Maxim V. Lobanov, Gennadii V. Shilov, Nadezhda N. Dremova, Azat F. Akbulatov, Lavrenty G. Gutsev, Ivan S. Zhidkov, Ernst Z. Kurmaev, Fedor A. Prudnov, Andrei V. Ivanov, Lyubov A. Frolova, Sergey M. Aldoshin, Pavel A. Troshin

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Abstract

The strategy of partial Pb²⁺ substitution is applied, in prototypical MAPbI₃ perovskite, with a large array of metal cations in order to comprehensively explore their possible incorporation in the perovskite lattice at Pb²⁺ sites and thus obtain improved photostability of the absorber. An analysis of lattice parameters and optoelectronic properties of MAPb_1-xM_xI_∼3 compositions allowed authors to deduce which metal cations are partially incorporated in the perovskite structure and which are expelled in the form of secondary phases. Curious effects of metal incorporation are observed, such as a decrease in the tetragonal distortion ratio and a change in the band gap. This work reveals that the doping of 11 metal cations significantly improves the photostability of the MAPbI₃ films. Multiple MAPb_1-xM_xI_∼3 formulations deliver superior power conversion efficiencies (PCEs) in solar cells. The DFT calculations further demonstrate a complex relationship between the synthetic conditions and doping patterns. The performed study is thus a stepping stone in the development of more stable perovskite absorbers with superior photovoltaic properties.

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MAPbI3 的置换化学：通过 Pb2+ 置换控制材料的光稳定性和光伏性能

在原型 MAPbI3 包晶石中采用了部分 Pb2+ 置换的策略，并使用了大量的金属阳离子，以全面探索它们在 Pb2+ 位点加入包晶石晶格的可能性，从而提高吸收体的光稳定性。通过对 MAPb1-xMxI∼3 成分的晶格参数和光电特性进行分析，作者推断出了哪些金属阳离子部分掺入了包晶结构，哪些以次相的形式被排出。作者观察到了金属掺入的奇特效果，如四方畸变率的降低和带隙的变化。这项研究表明，掺杂 11 种金属阳离子可显著提高 MAPbI3 薄膜的光稳定性。多种 MAPb1-xMxI∼3 配方可在太阳能电池中实现卓越的功率转换效率（PCE）。DFT 计算进一步证明了合成条件与掺杂模式之间的复杂关系。因此，这项研究是开发具有优异光伏特性的更稳定的过氧化物吸收剂的垫脚石。

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

Advanced Functional Materials 工程技术-材料科学：综合

CiteScore

29.50

自引率

4.20%

发文量

2086

审稿时长

2.1 months

期刊介绍： Firmly established as a top-tier materials science journal, Advanced Functional Materials reports breakthrough research in all aspects of materials science, including nanotechnology, chemistry, physics, and biology every week. Advanced Functional Materials is known for its rapid and fair peer review, quality content, and high impact, making it the first choice of the international materials science community.