KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2018-04-17
Print Publication Date2018-06
Permanent link to this recordhttp://hdl.handle.net/10754/627850
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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.
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.
SponsorsKing Abdullah University of Science and Technology
JournalAdvanced Theory and Simulations