新型方形八角形磷化锑纳米片吸附多环芳烃的第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-06-28 DOI:10.1016/j.comptc.2025.115352

V.M. Haripriyaa, V. Nagarajan, R. Chandiramouli

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引用次数: 0

摘要

近年来，二维材料被用于传感技术的研究，以加强有害气体/蒸汽的监测。本文首次利用第一线原理研究了方形八角形磷化锑（so-SbP）纳米片作为化学纳米传感器检测苯并(a)蒽（ba）、苯并(a)芘（bp）和苯并(b)荧光蒽（bf）等有毒多环芳烃（PAHs）的潜力。首先，通过声子能带谱和形成能来验证结构的稳定性。随后，利用带结构和投影态密度（PDOS）图分析了电子属性。计算得到的so-SbP片的能隙为2.262 eV，验证了材料的半导体性质。此外，我们还考察了吸附能、电荷转移和相对带隙变化对上述多环芳烃在so-SbP片上的相互作用的影响。基于这些发现，我们认为so-SbP纳米片是一种检测多环芳烃的有效材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Novel square-octagon antimony phosphide nanosheets as adsorbing medium for some polycyclic aromatic hydrocarbon - a first-principles study

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Novel square-octagon antimony phosphide nanosheets as adsorbing medium for some polycyclic aromatic hydrocarbon - a first-principles study

Recently two-dimensional materials have been studied for sensing technology in an effort to enhance hazardous gas/vapour monitoring. For the first time, we examined the potential of square-octagon antimony phosphide (so-SbP) nanosheets as chemical nanosensors towards the detection of toxic polycyclic aromatic hydrocarbons (PAHs) such as benz(a)anthracene (ba), benzo(a)pyrene (bp) and benzo(b)fluoranthene (bf) using first-principles study. Initially, structural stability is verified by the phonon band spectrum and formation energy. Subsequently, the electronic attributes are analysed using band structure and projected density of states (PDOS) maps. The computed energy gap of the so-SbP sheet is 2.262 eV which validates the material's semiconducting nature. Furthermore, the effect of adsorption energy, charge transfer, and relative band gap alterations are examined to study the interaction of the above-mentioned PAHs on so-SbP sheets. Based on the findings, we concluded that the so-SbP nanosheets are an effective material for sensing PAHs.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.