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<p>Nowadays, two-dimensional (2D) materials have garnered great interest due to their potential application in chemical sensors, biosensors, and other optoelectronic devices. Particularly, it is used efficiently to detect toxic vapours and gas molecules. In the present study, the 2D square-octagon arsenic phosphide (so-AsP) nanosheet is used as a sensing material to detect the highly toxic pollutants ethylbenzene and styrene, which are released from cigarette smoke. At first, the stability of the so-AsP nanosheet is verified by the support of phonon band dispersion map and formation energy. The electronic properties of so-AsP are explored with the influence of band structure and projected density of states (PDOS), and the band gap is found to be 2.812&#xa0;eV, confirming semiconducting nature. Furthermore, the sensing behaviour of so-AsP towards ethylbenzene and styrene is studied by analysing the significant parameters such as adsorption energies, charge transfer, and relative band gap variation. The adsorption energy range upon the adsorption of cigarette smoke molecules on so-AsP is recorded to be -0.079&#xa0;eV to -0.676&#xa0;eV, and the corresponding charge transfer range among substrate and pollutant is 0.024 <b>e</b> to 0.282 <b>e</b>. It infers that the toxic cigarette smoke molecules are physisorbed on the so-AsP nanosheet, which leads to significant variation in electronic properties, demonstrating a high sensitivity to ethylbenzene and styrene. Importantly, the electronic and adsorption properties of so-AsP nanosheet towards target molecules are slightly modified in the humid environment. The overall result shows that so-AsP nanosheets, a potential 2D material, can be deployed for detecting aromatic compounds in cigarette smoke.</p>

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Square-octagon arsenic phosphide nanosheets as sensing element towards ethylbenzene and styrene – a first-principles study

  • 期刊论文

  • 发表日期：

    2026年5月26日

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  • N. Janani,
  • R. Chandiramouli,
  • V. Nagarajan

摘要

Nowadays, two-dimensional (2D) materials have garnered great interest due to their potential application in chemical sensors, biosensors, and other optoelectronic devices. Particularly, it is used efficiently to detect toxic vapours and gas molecules. In the present study, the 2D square-octagon arsenic phosphide (so-AsP) nanosheet is used as a sensing material to detect the highly toxic pollutants ethylbenzene and styrene, which are released from cigarette smoke. At first, the stability of the so-AsP nanosheet is verified by the support of phonon band dispersion map and formation energy. The electronic properties of so-AsP are explored with the influence of band structure and projected density of states (PDOS), and the band gap is found to be 2.812 eV, confirming semiconducting nature. Furthermore, the sensing behaviour of so-AsP towards ethylbenzene and styrene is studied by analysing the significant parameters such as adsorption energies, charge transfer, and relative band gap variation. The adsorption energy range upon the adsorption of cigarette smoke molecules on so-AsP is recorded to be -0.079 eV to -0.676 eV, and the corresponding charge transfer range among substrate and pollutant is 0.024 e to 0.282 e. It infers that the toxic cigarette smoke molecules are physisorbed on the so-AsP nanosheet, which leads to significant variation in electronic properties, demonstrating a high sensitivity to ethylbenzene and styrene. Importantly, the electronic and adsorption properties of so-AsP nanosheet towards target molecules are slightly modified in the humid environment. The overall result shows that so-AsP nanosheets, a potential 2D material, can be deployed for detecting aromatic compounds in cigarette smoke.