Study on benzimidazole single crystal: mechanical, optical, thermal characteristics and theoretical analyses for optoelectronic applications

IF 2.8 4区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Materials Science: Materials in Electronics Pub Date : 2025-02-10 DOI:10.1007/s10854-025-14337-6

Chetan, N. Vijayan, Kiran, Jyoti, Divyansh Joshi, M. Kavimani, V. Balachandran

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引用次数: 0

Abstract

This work focuses on growth of benzimidazole (BMZ) crystal using slow evaporation solution growth technique (SEST) and its characteristics are studied by analysing its optical, thermal and topological parameters. The structural parameters were determined from powder X-ray diffraction (PXRD) analysis. Mechanical properties of BMZ crystal were analysed by Vickers microhardness tester. Meyer index (n) for the material was determine as 2.28 showing that it is soft category material. UV–Visible spectroscopy was adopted to know the optical behaviour of the grown crystal. UV–Visible spectroscopy shows that the grown BMZ crystal has cutoff wavelength of 310 nm and energy bandgap of 4.1 eV. Thermal properties of BMZ were investigated by thermogravimetric (TG/DTA) analysis which shows that the grown crystal is thermally stable upto 165 °C and has melting point of 170 °C. The cluster’s optimized characteristics, Mulliken atomic charge, frontier molecular orbital, and molecular electrostatic potential were estimated through DFT (density functional theory) method. The work utilized topological analysis techniques, ELF (electron localization function), NCI (non-covalent interaction) and LOL (localized orbital locator) to investigate the intermolecular interactions in benzimidazole.

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来源期刊

Journal of Materials Science: Materials in Electronics 工程技术-材料科学：综合

CiteScore

5.00

自引率

7.10%

发文量

1931

审稿时长

2 months

期刊介绍： The Journal of Materials Science: Materials in Electronics is an established refereed companion to the Journal of Materials Science. It publishes papers on materials and their applications in modern electronics, covering the ground between fundamental science, such as semiconductor physics, and work concerned specifically with applications. It explores the growth and preparation of new materials, as well as their processing, fabrication, bonding and encapsulation, together with the reliability, failure analysis, quality assurance and characterization related to the whole range of applications in electronics. The Journal presents papers in newly developing fields such as low dimensional structures and devices, optoelectronics including III-V compounds, glasses and linear/non-linear crystal materials and lasers, high Tc superconductors, conducting polymers, thick film materials and new contact technologies, as well as the established electronics device and circuit materials.