An investigation into the structure, microhardness, intermolecular interactions, electrical and optical properties in lead-free (CH3CH2CH2NH3)2[BiCl5] single crystals for optoelectronic applications

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-07-01 DOI:10.1016/j.mseb.2025.118552

Dinesh Kulhary , Neeraj Dhariwal

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Abstract

Organic-inorganic hybrid perovskites known for their exceptional optoelectronic properties have garnered considerable attention over the years. In this study, the hirshfeld surface analysis has been employed to uncover significant interactions among the organic and inorganic moieties. The Microhardness of the synthesized crystal was estimated using the microhardness indentation method and the crystals lie in the category of hard materials. HOMO-LUMO of the compound was determined to study the diverse interactions among the molecules. Further, the average value of the distortion parameters, were calculated to be DI (Bi-Cl) = 0.061800 and oct * 10³ = 4.88, respectively. Impedance spectroscopy and modulus spectroscopy were employed to uncover the charge conduction mechanism in the crystal. The compound’s optical band gap and activation energy were calculated to be 3.5 eV and 0.64 eV, respectively. This thorough investigation has revealed interesting properties, making (CH₃CH₂CH₂NH₃)₂[BiCl₅] a significant advancement in the research of organic–inorganic hybrid perovskites.

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光电子用无铅（CH3CH2CH2NH3）2[BiCl5]单晶的结构、显微硬度、分子间相互作用、电学和光学性质研究

近年来，有机-无机杂化钙钛矿以其优异的光电性能而闻名。在这项研究中，hirshfeld表面分析已经被用来揭示有机和无机部分之间的重要相互作用。用显微硬度压痕法测定了合成晶体的显微硬度，晶体属于硬质材料。测定了化合物的HOMO-LUMO，以研究分子间不同的相互作用。进一步计算畸变参数的平均值DI (Bi-Cl) = 0.061800, oct * 103 = 4.88。利用阻抗谱和模量谱揭示了晶体中的电荷传导机理。该化合物的光学带隙和活化能分别为3.5 eV和0.64 eV。这项深入的研究揭示了有趣的性质，使（CH3CH2CH2NH3）2[BiCl5]在有机-无机杂化钙钛矿的研究中取得了重大进展。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.