Crystal Chemical Insights on Lead Iodide Perovskites Doping from Revised Effective Radii of Metal Ions,ACS Materials Letters

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Crystal Chemical Insights on Lead Iodide Perovskites Doping from Revised Effective Radii of Metal Ions
ACS Materials Letters ( IF 9.6 ) Pub Date : 2021-08-17 , DOI: 10.1021/acsmaterialslett.1c00356
Ekaterina I. Marchenko _{1,

2} , Sergey A. Fateev ₁ , Nikolay N. Eremin ₂ , Qi Chen ₃ , Eugene A. Goodilin _{1,

4} , Alexey B. Tarasov _{1,

4}

Affiliation

Over the past few years of the heyday of hybrid halide perovskites, so many metal cations additives have been tested to improve their optoelectronic properties that it is already difficult to find an element that has not yet been tried. Generally, the variety of these approaches is united under the name “doping”; however, there is currently no clear understanding of the mechanisms of the influence of the metal ion additives on the properties of the lead halide perovskite materials. For many ions, there is even no consensus on the most fundamental questions: what lattice position does a given ion occupy and is it incorporated in the structure at all? Here, we derived a system of effective radii of different metal ions in the iodine environment for the set of iodide compounds and reveal their crystal chemical role in the APbI₃ perovskites. We analyzed the possible lattice positions for 40 most common monovalent, divalent, and trivalent metals to reveal whether they could successfully enter into the perovskite structures. We show that, at most, three parameters—effective size, electronegativity, and the softness of metal ions are the main ones for crystal chemical analysis of the possibility of metal doping of hybrid halide perovskites. Our results provide useful theoretical guidance to rationalize and improve current doping strategies of hybrid halide perovskites with metal ions.

中文翻译：

从修正的金属离子有效半径对碘化铅钙钛矿掺杂的晶体化学见解

在杂化卤化物钙钛矿鼎盛时期的过去几年中，已经测试了许多金属阳离子添加剂以改善其光电性能，以至于已经很难找到尚未尝试过的元素。一般来说，这些方法的多样性统一在“兴奋剂”这个名称下；然而，对于金属离子添加剂对卤化铅钙钛矿材料性能的影响机制，目前还没有明确的认识。对于许多离子，甚至在最基本的问题上都没有达成共识：给定的离子占据什么晶格位置，它是否完全包含在结构中？在这里，我们为一组碘化物推导出了碘环境中不同金属离子的有效半径系统，并揭示了它们在 APbI 中的晶体化学作用_3个钙钛矿。我们分析了 40 种最常见的单价、二价和三价金属的可能晶格位置，以揭示它们是否能够成功进入钙钛矿结构。我们表明，最多三个参数——有效尺寸、电负性和金属离子的软度是晶体化学分析杂化卤化物钙钛矿金属掺杂可能性的主要参数。我们的研究结果为合理化和改进当前金属离子杂化卤化物钙钛矿的掺杂策略提供了有用的理论指导。

更新日期：2021-09-06

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