Properties of PeDAPbI4 Dion-Jacobson phase perovskite regulated by ligand with amino and hydroxy

IF 3.2 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Solid State Chemistry Pub Date : 2025-04-22 DOI:10.1016/j.jssc.2025.125388

Zhonghai Lin, Mengdi Liu, Pingjian Wang, Ruiyang Zeng

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Abstract

Dion-Jacobson (DJ) phase perovskites have garnered considerable attention due to their potential for enhancing the stability of optoelectronic devices. In this paper, the electronic, structural, and optical properties of 16 NH₃(CH₂)₅NH₃PbI₄ (PeDAPbI₄) models (9 amino models (AM) and 7 hydroxyl models (HM)) based on different positions of amino and hydroxyl groups are investigated. Among the AM, the binding energy (E_c) ranges from −136.768 eV to −137.950 eV. The value of bandgap (E_g) ranges from 2.052 eV to 2.865 eV. In the HM, the E_c ranges from −143.330 eV to −144.367 eV. The value of E_g varies from 2.103 eV to 2.870 eV, which is approximately consistent with the bandgap variation range of the AM. The optical properties reveal that the light absorption of the AM primarily depends on the symmetry of the amino groups in the ligand, with lower symmetry leading to stronger absorption, while the hydroxyl group also exerts a certain impact. According to our results, both amino and hydroxyl groups regulate the bandgap, and hydroxyl groups further enhance the stability, giving DJ phase perovskites significant potential for application in optoelectronic devices.

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氨基和羟基配体调控的peapbi4 Dion-Jacobson相钙钛矿性质

Dion-Jacobson （DJ）相钙钛矿由于具有提高光电器件稳定性的潜力而引起了相当大的关注。本文研究了基于氨基和羟基不同位置的16种NH3(CH2)5NH3PbI4 （PeDAPbI4）模型（9种氨基模型（AM）和7种羟基模型（HM））的电子、结构和光学性质。AM的结合能（Ec）在−136.768 eV ~−137.950 eV之间。带隙（Eg）的取值范围为2.052 ~ 2.865 eV。HM中Ec范围为−143.330 eV ~−144.367 eV。Eg的变化范围为2.103 eV ~ 2.870 eV，与AM的带隙变化范围基本一致。光学性质表明AM的光吸收主要取决于配体中氨基的对称性，对称性越低吸收越强，同时羟基也有一定的影响。根据我们的研究结果，氨基和羟基都能调节带隙，羟基进一步增强了稳定性，这使得DJ相钙钛矿在光电器件中的应用具有很大的潜力。

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来源期刊

Journal of Solid State Chemistry 化学-无机化学与核化学

CiteScore

6.00

自引率

9.10%

发文量

848

审稿时长

25 days

期刊介绍： Covering major developments in the field of solid state chemistry and related areas such as ceramics and amorphous materials, the Journal of Solid State Chemistry features studies of chemical, structural, thermodynamic, electronic, magnetic, and optical properties and processes in solids.