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dc.contributor.authorMontes Muñoz, Enrique
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2017-06-14T12:17:35Z
dc.date.available2017-06-14T12:17:35Z
dc.date.issued2017
dc.identifier.citationMontes E, Schwingenschlögl U (2017) Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications. J Mater Chem C 5: 5365–5371. Available: http://dx.doi.org/10.1039/c6tc05094h.
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/c6tc05094h
dc.identifier.urihttp://hdl.handle.net/10754/625026
dc.description.abstractOn the basis of first principles calculations, we study the adsorption of CO, CO2, NH3, NO, and NO2 molecules on armchair and zigzag blue phosphorus nanotubes. The nanotubes are found to surpass the gas sensing performance of other one-dimensional materials, in particular Si nanowires and carbon nanotubes, and two-dimensional materials, in particular graphene, phosphorene, and MoS2. Investigation of the energetics of the gas adsorption and induced charge transfers indicates that blue phosphorus nanotubes are highly sensitive to N-based molecules, in particular NO2, due to covalent bonding. The current–voltage characteristics of nanotubes connected to Au electrodes are derived by the non-equilibrium Green's function formalism and used to quantitatively evaluate the change in resistivity upon gas adsorption. The observed selectivity and sensitivity properties make blue phosphorus nanotubes superior gas sensors for a wide range of applications.
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2017/TC/C6TC05094H#!divAbstract
dc.titleSuperior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications
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.journalJ. Mater. Chem. C
kaust.personMontes Muñoz, Enrique
kaust.personSchwingenschlögl, Udo


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