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

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.created2021
dc.identifier.issn9538984
dc.identifier.urihttp://hdl.handle.net/11407/7535
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.language.isoeng
dc.publisherIOP Publishing Ltd
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85115273782&doi=10.1088%2f1361-648X%2fac1c2f&partnerID=40&md5=ee2db2b7560aa4e9f156afc0bce14c9e
dc.sourceJournal of Physics Condensed Matter
dc.titlePhosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1088/1361-648X/ac1c2f
dc.subject.keywordAdsorbateseng
dc.subject.keywordDFTeng
dc.subject.keywordPhosphoreneeng
dc.subject.keywordPhosphorene-oxideseng
dc.subject.keywordAdsorptioneng
dc.subject.keywordAmmoniaeng
dc.subject.keywordCarbon dioxideeng
dc.subject.keywordCharge transfereng
dc.subject.keywordChemical sensorseng
dc.subject.keywordDensity functional theoryeng
dc.subject.keywordElectric fieldseng
dc.subject.keywordElectronic structureeng
dc.subject.keywordGas detectorseng
dc.subject.keywordGas sensing electrodeseng
dc.subject.keywordHydrogen sulfideeng
dc.subject.keywordMoleculeseng
dc.subject.keywordSulfur dioxideeng
dc.subject.keywordToxic materialseng
dc.subject.keywordAdsorption energieseng
dc.subject.keywordElectric-field directionseng
dc.subject.keywordElectron acceptoreng
dc.subject.keywordElectronic chargeseng
dc.subject.keywordMolecule adsorptionseng
dc.subject.keywordOptical responseeng
dc.subject.keywordTheoretical studyeng
dc.subject.keywordToxic gas sensorseng
dc.subject.keywordDensity of gaseseng
dc.relation.citationvolume33
dc.relation.citationissue45
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationZuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.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.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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