{"title":"Bromobenzene Based Single Electron Transistor Sensor for Toxic Gases Detection: A Computational Insight","authors":"Kumar Gaurav, Anurag Srivastava","doi":"10.1134/S1063783425600724","DOIUrl":null,"url":null,"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>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":"67 9","pages":"745 - 754"},"PeriodicalIF":1.8000,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of the Solid State","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1134/S1063783425600724","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
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.
期刊介绍：
Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
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