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<p>Two-dimensional nanomaterials, thanks to their exclusive physical properties and enhanced surface area, play a critical role in the molecular sensing technology, principally in the area of monitoring the concentrations of atmospheric pollutants. In this study, we have broadly scrutinized the interaction and sensing capabilities of modified BSe monolayers via introducing clusters composed of Ag metals based on utilizing density functional theory. Upon the modification of BSe with Ag clusters, the adsorption capacity and energy of BSe monolayers for S containing SO<sub>2</sub>F<sub>2</sub>, SOF<sub>4</sub>, SO<sub>2</sub>, thiophene and thiopyrylium meaningfully increased, indicating an evidently increased affinity. To further clarify the sensing phenomenon, we conducted a detailed investigation on the charge exchange, charge density difference between organic molecules and modified BSe, and the projected density of states (DOS). Diverse configurations for S containing molecules oriented above the decorated BSe monolayers were modeled and optimized using DFT. The conductivity and recovery time were also inspected for sensing substrates. The outstanding performance of Ag<sub>4</sub> cluster modified BSe monolayer towards the regarded molecules demonstrates its noteworthy value in practical applications for designing intelligent sensors.</p>

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Tailoring the Adsorption and Sensing Properties of S Containing Molecules on the Novel Ag Cluster Decorated BSe Nanosheets: A Comparative DFT Study

  • 期刊论文

  • 发表日期：

    2025年2月27日

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  • M. A. Farag,
  • Altalbawy,
  • Pawan Sharma,
  • Jayanti Makasana,
  • I. A Ariffin,
  • Mayank Bhushan,
  • Shilpa Sharma,
  • Shoira Formanova,
  • Iman Samir Alalaq,
  • Jasim Mohammed Abbas,
  • Sadeq K Thajeel,
  • Khursheed Muzammil,
  • Marwea Al-hedrewy

摘要

Two-dimensional nanomaterials, thanks to their exclusive physical properties and enhanced surface area, play a critical role in the molecular sensing technology, principally in the area of monitoring the concentrations of atmospheric pollutants. In this study, we have broadly scrutinized the interaction and sensing capabilities of modified BSe monolayers via introducing clusters composed of Ag metals based on utilizing density functional theory. Upon the modification of BSe with Ag clusters, the adsorption capacity and energy of BSe monolayers for S containing SO2F2, SOF4, SO2, thiophene and thiopyrylium meaningfully increased, indicating an evidently increased affinity. To further clarify the sensing phenomenon, we conducted a detailed investigation on the charge exchange, charge density difference between organic molecules and modified BSe, and the projected density of states (DOS). Diverse configurations for S containing molecules oriented above the decorated BSe monolayers were modeled and optimized using DFT. The conductivity and recovery time were also inspected for sensing substrates. The outstanding performance of Ag4 cluster modified BSe monolayer towards the regarded molecules demonstrates its noteworthy value in practical applications for designing intelligent sensors.