Theoretical study of structure and electronic properties of 2D layered hybrid perovskite (HO(CH2)2NH3)2PbI4 under pressure

IF 5.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications Pub Date : 2025-09-27 DOI:10.1016/j.inoche.2025.115575

Dmitry V. Korabel’nikov, Savely V. Polyakov

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Abstract

The structure and electronic properties of two-dimensional hybrid perovskite (EA)₂PbI₄ (EA, HO(CH₂)₂NH₃) were investigated based on density functional method taking into account dispersion interactions. There are partially covalent PbI bonds in PbI₆ octahedra and partially covalent relatively strong N-H^…O hydrogen bonds between ethanolamine organic layers. High-pressure technique was used to understand the structure-property relationships of (EA)₂PbI₄. Microscopic mechanisms of compressibility and band gap pressure behavior were established. We revealed quantitative correlations between the band gap and microscopic parameters of the crystal and electronic structure for (EA)₂PbI₄ under pressure. The pressures corresponding to the optimal band gaps for the power conversion efficiency of (EA)₂PbI₄ based cells were predicted.

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压力下二维层状杂化钙钛矿（HO(CH2)2NH3）2PbI4的结构和电子性质的理论研究

采用考虑色散相互作用的密度泛函方法研究了二维杂化钙钛矿（EA）2PbI4 （EA， HO(CH2)2NH3）的结构和电子性质。在PbI6八面体中存在部分共价PbI键，乙醇胺有机层之间存在部分共价相对较强的N-H…O氢键。采用高压技术研究了（EA）2PbI4的结构-性能关系。建立了压缩性能和带隙压力行为的微观机制。我们揭示了压力下（EA）2PbI4晶体和电子结构的带隙与微观参数之间的定量相关性。预测了（EA）2PbI4基电池功率转换效率的最佳带隙对应的压力。

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来源期刊

Inorganic Chemistry Communications 化学-无机化学与核化学

CiteScore

5.50

自引率

7.90%

发文量

1013

审稿时长

53 days

期刊介绍： Launched in January 1998, Inorganic Chemistry Communications is an international journal dedicated to the rapid publication of short communications in the major areas of inorganic, organometallic and supramolecular chemistry. Topics include synthetic and reaction chemistry, kinetics and mechanisms of reactions, bioinorganic chemistry, photochemistry and the use of metal and organometallic compounds in stoichiometric and catalytic synthesis or organic compounds.