Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study

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dc.contributor.affiliationZuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.contributor.affiliationMora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma Del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Morelos, Cuernavaca, Mexico
dc.contributor.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.contributor.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.contributor.authorZuluaga-Hernandez E.A
dc.contributor.authorMora-Ramos M.E
dc.contributor.authorCorrea J.D
dc.contributor.authorFlórez E.
dc.date.accessioned2022-09-14T14:33:57Z
dc.date.available2022-09-14T14:33:57Z
dc.date.issued2021
dc.descriptionA systematic study of the adsorption of several harmful gases (CO2, NO, SO2, NH3 y H2S) onto black phosphorene and three different black phosphorene oxides (BPO) is carried out through density functional theory calculations. In general, it is shown that BPOs are more suitable adsorbents than pure black phosphorene. Smaller values of adsorption energy correspond to CO2 molecules, whilst those exhibiting larger ones are NH3, H2S, NO y SO2. It is found that SO2 shows the greater difference in electronic charge transfer as well as the longer time of recovery among all species, being an electron acceptor molecule. Besides, it is revealed that physisorption induces changes of different order in the electronic, magnetic and optical responses of phosphorene systems involved. Greater changes in the electronic structure are produced in the case of NO adsorption. In that case, semiconductor nature and magnetization features of black phosphorene band structure become significantly modified. Moreover, a notorious effect of an externally applied electric field on the molecule adsorption onto BPOs has been detected. In accordance, adsorption energy changes with the applied electric field direction, in such a way that the higher value is favored through an upwards-directed orientation of NO y SO2 adsorbates. Results presented could help to enhancing the understanding of BPOs as possible candidates for applications in gas sensing. © 2021 IOP Publishing Ltd.eng
dc.identifier.doi10.1088/1361-648X/ac1c2f
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn9538984
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.urihttp://hdl.handle.net/11407/7535
dc.language.isoeng
dc.publisherIOP Publishing Ltdspa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.publisher.programCiencias Básicasspa
dc.relation.citationissue45
dc.relation.citationvolume33
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85115273782&doi=10.1088%2f1361-648X%2fac1c2f&partnerID=40&md5=ee2db2b7560aa4e9f156afc0bce14c9e
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dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourceJournal of Physics Condensed Matter
dc.subject.proposalAdsorbateseng
dc.subject.proposalDFTeng
dc.subject.proposalPhosphoreneeng
dc.subject.proposalPhosphorene-oxideseng
dc.subject.proposalAdsorptioneng
dc.subject.proposalAmmoniaeng
dc.subject.proposalCarbon dioxideeng
dc.subject.proposalCharge transfereng
dc.subject.proposalChemical sensorseng
dc.subject.proposalDensity functional theoryeng
dc.subject.proposalElectric fieldseng
dc.subject.proposalElectronic structureeng
dc.subject.proposalGas detectorseng
dc.subject.proposalGas sensing electrodeseng
dc.subject.proposalHydrogen sulfideeng
dc.subject.proposalMoleculeseng
dc.subject.proposalSulfur dioxideeng
dc.subject.proposalToxic materialseng
dc.subject.proposalAdsorption energieseng
dc.subject.proposalElectric-field directionseng
dc.subject.proposalElectron acceptoreng
dc.subject.proposalElectronic chargeseng
dc.subject.proposalMolecule adsorptionseng
dc.subject.proposalOptical responseeng
dc.subject.proposalTheoretical studyeng
dc.subject.proposalToxic gas sensorseng
dc.subject.proposalDensity of gaseseng
dc.titlePhosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study
dc.typeArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.driverinfo:eu-repo/semantics/article
dc.type.localArtículospa
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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