Sensing properties of novel β-arsenic antimonene nanosheets towards allethrin and permethrin vapours—a first-principles investigation

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
M. Vaishnavi, V. Nagarajan, R. Chandiramouli
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引用次数: 0

Abstract

Toxic insecticide vapours such as allethrin and permethrin pose significant threats to the environment. The current work brings us closer to insights on the detection of allethrin and permethrin using a new two-dimensional (2D) beta arsenic antimonene (β-AsSb) nanosheet as a vapour sensor. The structural stability of the buckled β-AsSb nanosheet is confirmed and exhibits an energy band gap of 2.304 eV. We used a semiconductor β-AsSb nanosheet as a base material to adsorb allethrin and permethrin. The variations in the electronic properties of β-AsSb nanosheet are tracked based on the charge transfer, projected density of states spectrum, charge density difference and electron localisation function results. Moreover, both allethrin and permethrin are physically adsorbed on β-AsSb nanosheet, as observed from the adsorption energy results. The adsorption/desorption of allethrin and permethrin on β-AsSb nanosheet makes it a suitable sensing element for allethrin and permethrin molecules.

新型β-砷锑烯纳米片对丙烯菊酯和氯菊酯蒸汽的传感特性——第一性原理研究
有毒的杀虫剂蒸气,如丙烯菊酯和氯菊酯,对环境构成重大威胁。目前的工作使我们更接近于使用一种新的二维(2D) β砷锑烯(β-AsSb)纳米片作为蒸汽传感器来检测丙烯菊酯和氯菊酯。结果表明,弯曲的β-AsSb纳米片结构稳定,能带隙为2.304 eV。我们采用半导体β-AsSb纳米片作为基材,对丙烯菊酯和氯菊酯进行吸附。基于电荷转移、态谱投射密度、电荷密度差和电子局域函数结果,跟踪了β-AsSb纳米片电子特性的变化。此外,从吸附能结果可以看出,丙烯菊酯和氯菊酯均被物理吸附在β-AsSb纳米片上。β-AsSb纳米片对丙烯菊酯和氯菊酯的吸附/解吸特性使其成为丙烯菊酯和氯菊酯分子的合适传感元件。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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