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Abstract <p>The bromobenzene (BrB) based single electron transistor (SET) has been investigated as a toxic gas sensor using the density functional theory based ab-initio approach. The adsorption behaviour of the considered toxic gas molecules (NH<sub>3</sub>, AsH<sub>3</sub>, HCN, and COCl<sub>2</sub>) and bromobenzene has been assessed through the adsorption energy and distance, density of states profiles, and Bader charge transfer analysis. The sensing behaviour is further analyzed by the charge stability diagram of SET and horizontal and vertical line scans over it, which were further treated as a unique fingerprint of toxic gases for detection. It has been observed that the modelled bromomobenzene based SET offers a better sensing ability, adsorption strength, and recovery time in comparison to its counterparts, making it a suitable candidate for toxic gas detection.</p>

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Bromobenzene Based Single Electron Transistor Sensor for Toxic Gases Detection: A Computational Insight

  • 期刊论文

  • 发表日期：

    2025年9月16日

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  • Kumar Gaurav,
  • Anurag Srivastava

摘要

Abstract

The bromobenzene (BrB) based single electron transistor (SET) has been investigated as a toxic gas sensor using the density functional theory based ab-initio approach. The adsorption behaviour of the considered toxic gas molecules (NH3, AsH3, HCN, and COCl2) and bromobenzene has been assessed through the adsorption energy and distance, density of states profiles, and Bader charge transfer analysis. The sensing behaviour is further analyzed by the charge stability diagram of SET and horizontal and vertical line scans over it, which were further treated as a unique fingerprint of toxic gases for detection. It has been observed that the modelled bromomobenzene based SET offers a better sensing ability, adsorption strength, and recovery time in comparison to its counterparts, making it a suitable candidate for toxic gas detection.