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Spin\u2010polarized density functional theory (DFT) calculations reveal that MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub> weakly adsorb the mentioned VOCs, whereas the introduction of nitrogen vacancies significantly enhances the adsorption energies (\n), both in gas phase and aqueous medium. The MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> monolayers exhibit a reduced bandgap and facilitate charge transfer upon VOCs adsorption, resulting in enhanced \n values of \u22120.83, \u22120.76, \u22120.49, \u22120.61, and \u22120.50\u2005eV for 2,3,4\u2010trimethylhexane, 4\u2010methyloctane, o\u2010toluidine, Aniline, and Ethylbenzene, respectively. Bader charge analysis and spin\u2010polarized density of states (SPDOS) elucidate the charge redistribution and hybridization between MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> and the adsorbed VOCs. The work function of MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> is significantly reduced upon VOCs adsorption due to induced dipole moments, enabling smooth charge transfer and selective VOCs sensing. Notably, MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> monolayers exhibit sensor responses ranging from 16.2\u2009% to 26.6\u2009% towards the VOCs, with discernible selectivity. Importantly, the recovery times of the VOCs desorption is minimal, reinforcing the suitability of MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> as a rapid, and reusable biosensor platform for efficient detection of lung cancer biomarkers. Thermodynamic analysis based on Langmuir adsorption model shows improved adsorption and detection capabilities MoSi<jats:sub>2<\/jats:sub>N<jats:sub>4<\/jats:sub>\u2212V<jats:sub>N<\/jats:sub> under diverse operating conditions of temperatures and pressures.<\/jats:p>","DOI":"10.1002\/asia.202400956","type":"journal-article","created":{"date-parts":[[2024,10,1]],"date-time":"2024-10-01T13:59:21Z","timestamp":1727791161000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["Rapid Detection of Explicit Volatile Organic Compounds for Early Diagnosis of Lung Cancer Using MoSi<sub>2<\/sub>N<sub>4<\/sub> Monolayer"],"prefix":"10.1002","volume":"19","author":[{"given":"Puspamitra","family":"Panigrahi","sequence":"first","affiliation":[{"name":"Centre for Clean Energy and Nano Convergence Hindustan Institute of Technology and Science  Chennai 603103 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yash","family":"Pal","sequence":"additional","affiliation":[{"name":"School of Aeronautical Sciences Hindustan Institute of Technology and Science  Chennai India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Surinder","family":"Pal Kaur","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Ropar  Rupnagar 140001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hakkim","family":"Vovusha","sequence":"additional","affiliation":[{"name":"Department of Physics Konkuk University  Seoul 05029 Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hyeonhu","family":"Bae","sequence":"additional","affiliation":[{"name":"Department of Physics Konkuk University  Seoul 05029 Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shahid","family":"Nazir","sequence":"additional","affiliation":[{"name":"School of Science and Technology University of New England  Armidale, New South Wales 2351 Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hoonkyung","family":"Lee","sequence":"additional","affiliation":[{"name":"Department of Physics Konkuk University  Seoul 05029 Republic of Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Akshay","family":"Panigrahi","sequence":"additional","affiliation":[{"name":"Central Institute of Brackishwater Aquaculture (ICAR-CIBA) Hindustan Institute of Technology and Science  75 Santhome High Road Chennai, Tamilnadu 600028 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1973-4584","authenticated-orcid":false,"given":"Tanveer","family":"Hussain","sequence":"additional","affiliation":[{"name":"School of Science and Technology University of New England  Armidale, New South Wales 2351 Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,11,8]]},"reference":[{"key":"e_1_2_9_1_1","unstructured":"\u201cLung Cancer - Non-Small Cell - Statistics \u201d can be found underhttps:\/\/www.cancer.net\/cancer-types\/lung-cancer-non-small-cell\/statistics 2012."},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1257\/jep.22.4.3"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(97)08229-9"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ypmed.2016.04.015"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1001\/jamainternmed.2013.12738"},{"key":"e_1_2_9_6_1","doi-asserted-by":"crossref","unstructured":"R.\u2005S. 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