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dc.contributor.authorBabar, Vasudeo Pandurang
dc.contributor.authorSharma, Sitansh
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2018-05-14T13:37:06Z
dc.date.available2018-05-14T13:37:06Z
dc.date.issued2018-04-17
dc.identifier.citationBabar V, Sharma S, Schwingenschlögl U (2018) Highly Sensitive Sensing of NO and NO2 Gases by Monolayer C3 N. Advanced Theory and Simulations: 1700008. Available: http://dx.doi.org/10.1002/adts.201700008.
dc.identifier.issn2513-0390
dc.identifier.doi10.1002/adts.201700008
dc.identifier.urihttp://hdl.handle.net/10754/627850
dc.description.abstractUsing density functional theory with van der Waals dispersion correction, the adsorption behavior of common gaseous pollutants (CO, NO, NO2, and NH3) on monolayer C3N is investigated. The adsorption sites and energies, binding distances, charge transfers, and electronic band structures are calculated to understand the influence of the adsorbed molecules on the transport properties of monolayer C3N. The current–voltage characteristics are calculated using the nonequilibrium Green's function formalism. It turns out that all investigated molecules are physisorbed on monolayer C3N and that NO and NO2 gases can be sensed with high sensitivity. The recovery time of the sensor is found to be outstanding in the case of NO sensing (2.4 μs at room temperature) and competitive to other materials in the case of NO2 sensing.
dc.description.sponsorshipKing Abdullah University of Science and Technology
dc.publisherWiley
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201700008
dc.titleHighly Sensitive Sensing of NO and NO2 Gases by Monolayer C3 N
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalAdvanced Theory and Simulations
kaust.personBabar, Vasudeo Pandurang
kaust.personSharma, Sitansh
kaust.personSchwingenschlögl, Udo
dc.date.published-online2018-04-17
dc.date.published-print2018-06


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