Highly Sensitive Sensing of NO and NO2 Gases by Monolayer C3 N

Handle URI:
http://hdl.handle.net/10754/627850
Title:
Highly Sensitive Sensing of NO and NO2 Gases by Monolayer C3 N
Authors:
Babar, Vasudeo Pandurang; Sharma, Sitansh; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Using 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Citation:
Babar 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.
Publisher:
Wiley
Journal:
Advanced Theory and Simulations
Issue Date:
17-Apr-2018
DOI:
10.1002/adts.201700008
Type:
Article
ISSN:
2513-0390
Sponsors:
King Abdullah University of Science and Technology
Additional Links:
https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201700008
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorBabar, Vasudeo Pandurangen
dc.contributor.authorSharma, Sitanshen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2018-05-14T13:37:06Z-
dc.date.available2018-05-14T13:37:06Z-
dc.date.issued2018-04-17en
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.en
dc.identifier.issn2513-0390en
dc.identifier.doi10.1002/adts.201700008en
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.en
dc.description.sponsorshipKing Abdullah University of Science and Technologyen
dc.publisherWileyen
dc.relation.urlhttps://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201700008en
dc.titleHighly Sensitive Sensing of NO and NO2 Gases by Monolayer C3 Nen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalAdvanced Theory and Simulationsen
kaust.authorBabar, Vasudeo Pandurangen
kaust.authorSharma, Sitanshen
kaust.authorSchwingenschlögl, Udoen
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