Understanding the NO2 sensing mechanism on CdS quantum dots via experimental and first-principles calculations

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dc.contributor.authorZoting, Krushna
dc.contributor.authorBhoye, Laxman
dc.contributor.authorKumar, Ankit
dc.contributor.authorJadhav, Om
dc.contributor.authorKrishna Sabbi, Vamshi
dc.contributor.authorGhule, Balaji
dc.contributor.authorGholap, Haribhau
dc.contributor.funderDeccan Education Society
dc.contributor.funderCentre for Development for Advanced Computing
dc.contributor.funderDepartment of Science and Technology, Ministry of Science and Technology, India, DSTIndia, SR/FST/College-2011/090
dc.contributor.funderFergusson College, 30_9/2023-2024
dc.date.accessioned2026-03-26T12:50:01Z
dc.date.available2026-03-26T12:50:01Z
dc.date.issued2026-03-31
dc.description.abstractNitrogen dioxide (NO2) is a highly toxic atmospheric pollutant, necessitating sensing materials that combine high efficiency, selectivity, and a rapid response. In this work, cadmium sulfide (CdS) quantum dots (QDs) were synthesized via a wet-chemical precipitation route and extensively characterized using XRD, Raman, UV–vis absorption, PL/TRPL, XPS, FESEM–EDX, BET–BJH, and HRTEM. The QDs crystallize in the cubic phase with a particle size of 4–5 nm, exhibiting strong quantum confinement and high surface activity. Time-resolved PL measurements revealed a long decay lifetime of 7.11 μs, indicative of an effective trap-assisted charge retention that favors gas sensing. Experimentally, the CdS QD sensor delivered a notable NO2 response of 78% at 125 °C (at 40 ppm), with fast response and recovery times of 6 and 24 s, along with excellent selectivity and operational stability. Density functional theory (DFT) calculations using the GGA + U method showed that adsorption is strongly site-dependent: NO2 binds most strongly at the S site (Eads = −0.88 eV, charge transfer = +2.595 e), while N-on-Cd exhibits weak physisorption (−0.14 eV, +0.040 e). Optical conductivity derived from ε2(ω) indicated enhanced σ(ω) for Cd-site adsorption, supporting rapid activation, whereas S-site chemisorption governs sensitivity. These synergistic effects highlight CdS QDs as promising candidates for high-performance NO2 sensing.en
dc.description.sponsorshipKRZ and HMG acknowledge Deccan Education Society's Fergusson College (Autonomous) Pune for providing seed money support ( 30_9/2023-2024) for the research work. Authors also would like to acknowledge DST-FIST (Project No.: SR/FST/College-2011/090), Govt. of India for establishing laboratory facilities at college. Also, thanks to Savitribai Phule Pune University, Pune, for the characterization of samples. The authors would also like to thank the Centre for Development for Advanced Computing (CDAC) Pune for the computational facility.
dc.description.versionAccepted Version
dc.format.extent17
dc.format.mimetypeapplication/pdfen
dc.identifier.authororcidZoting, Krushna
dc.identifier.authororcidBhoye, Laxman
dc.identifier.authororcidKumar, Ankit
dc.identifier.authororcidJadhav, Om
dc.identifier.authororcidKrishna Sabbi, Vamshi
dc.identifier.authororcidGhule, Balaji§0000-0002-4746-0296
dc.identifier.authororcidGholap, Haribhau
dc.identifier.citationZoting, K, Bhoye, L, Kumar, A, Jadhav, O, Krishna Sabbi, V, Ghule, B & Gholap, H 2026, 'Understanding the NO2 sensing mechanism on CdS quantum dots via experimental and first-principles calculations', Langmuir, vol. 42, no. 12, pp. 8756-8772. https://doi.org/10.1021/acs.langmuir.6c00008
dc.identifier.doi10.1021/acs.langmuir.6c00008
dc.identifier.endpage8772
dc.identifier.issn0743-7463
dc.identifier.issued12
dc.identifier.journaltitleLangmuir
dc.identifier.otherORCID: /0000-0002-4746-0296/work/225625755
dc.identifier.startpage8756
dc.identifier.urihttps://hdl.handle.net/10468/18668
dc.identifier.volume42
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.urihttps://www.scopus.com/pages/publications/105034481067
dc.rights© 2026, American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Langmuir, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.langmuir.6c00008 Publisher Copyright: © 2026 American Chemical Society
dc.rights.accessrightsopen access
dc.rights.licensenameAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.statusPeer reviewed
dc.subjectAdsorption
dc.subjectCadmium sulphide
dc.subjectElectrical conducting
dc.subjectQuantum dots
dc.subjectSensors
dc.subject[Chemistry]
dc.titleUnderstanding the NO2 sensing mechanism on CdS quantum dots via experimental and first-principles calculationsen
dc.typeArticle (peer-reviewed)
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