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Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours – A DFT investigation
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2021-09-18 , DOI: 10.1016/j.jmgm.2021.108034
V Nagarajan 1 , R Chandiramouli 1
Affiliation  

2D (two-dimensional) materials are emerging in today's world. Among the 2D materials, arsenene sheets are prominently used as chemical and biosensors. In the present work, the twisted bilayer arsenene sheets (TB-AsNS) are used to adsorb toluene and M-xylene vapours. Moreover, the band gap of pristine TB-AsNS is calculated to be 0.437 eV. Besides, the surface adsorption of toluene and M-xylene vapours modify the electronic properties of TB-AsNS noticed from the band structure, density of states, and electron density difference diagrams. The surface assimilation of target toluene and M-xylene on TB-AsNS falls in the physisorption regime facilitating the adsorption and desorption of molecules. Also, the charge transfer analysis infers that TB-AsNS acts as acceptor and target molecules play as donors. The findings support that TB-AsNS can be used as a sensing medium towards M-xylene and toluene.



中文翻译:

扭曲的双层砷烯片作为甲苯和间二甲苯蒸气的化学传感器——DFT 研究

二维(二维)材料在当今世界不断涌现。在二维材料中,砷烯片主要用作化学和生物传感器。在目前的工作中,扭曲的双层砷烯片 (TB-AsNS) 用于吸附甲苯和间二甲苯蒸气。此外,原始 TB-AsNS 的带隙计算为 0.437 eV。此外,甲苯和间二甲苯蒸气的表面吸附改变了从能带结构、态密度和电子密度差图中注意到的 TB-AsNS 的电子性质。TB-AsNS 上目标甲苯和间二甲苯的表面同化属于促进分子吸附和解吸的物理吸附状态。此外,电荷转移分析推断 TB-AsNS 充当受体,目标分子充当供体。

更新日期:2021-09-21
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