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Small molecule gas adsorption onto blue phosphorene oxide layers

dc.creatorZuluaga-Hernandez E.A.
dc.creatorFlórez E.
dc.creatorDorkis L.
dc.creatorMora-Ramos M.E.
dc.creatorCorrea J.D.
dc.date2020
dc.date.accessioned2021-02-05T14:58:46Z
dc.date.available2021-02-05T14:58:46Z
dc.identifier.issn1694332
dc.identifier.urihttp://hdl.handle.net/11407/6013
dc.descriptionWe report a first-principles study of the electronic and optical properties of BPO (Blue phosphorene oxide) and BPO-V (Blue phosphorene oxide with vacancy) with the adsorption of low molecular weight gases (CH4, CO2, CO, SO2, and O2). Blue phosphorene oxide -with and without vacancies- shows different optoelectronic compared to blue phosphorene. The BPO has proven to be more energetically, and structurally stable than blue phosphorene under ambient conditions. Our calculations show that: Blue phosphorene oxide -with and without vacancies- exhibits different optoelectronic compared to blue phosphorene. Physical adsorption occurs for all gas molecules. Highest values of adsorption energy are found when the monolayers interact with O2 and SO2. This is associated with a modification of conducting nature, which is changed from semiconductor to conductor character, depending on the orientation of adsorbed molecules. By contrast, the coupling with CO and CO2 molecules leads to the lowest values of the energy of adsorption. The observed features of the electronic properties and optical response of BPO + adsorbed-gas complexes allow to suggest that this phosphorene-based structures could be promising candidates for gas sensing applications. © 2020 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85087937663&doi=10.1016%2fj.apsusc.2020.147039&partnerID=40&md5=d0a2a3b00c46f5e15b944719abc3bca0
dc.sourceApplied Surface Science
dc.subjectBlue phosphorene oxidespa
dc.subjectElectronic propertiesspa
dc.subjectGas adsorptionspa
dc.subjectOptical propertiesspa
dc.titleSmall molecule gas adsorption onto blue phosphorene oxide layers
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.identifier.doi10.1016/j.apsusc.2020.147039
dc.subject.keywordCalculationseng
dc.subject.keywordCarbon dioxideeng
dc.subject.keywordElectronic propertieseng
dc.subject.keywordGas adsorptioneng
dc.subject.keywordGaseseng
dc.subject.keywordMoleculeseng
dc.subject.keywordOptical propertieseng
dc.subject.keywordAdsorption energieseng
dc.subject.keywordAmbient conditionseng
dc.subject.keywordElectronic and optical propertieseng
dc.subject.keywordEnergy of adsorptioneng
dc.subject.keywordFirst-principles studyeng
dc.subject.keywordGas sensing applicationseng
dc.subject.keywordLow molecular weighteng
dc.subject.keywordPhysical adsorptioneng
dc.subject.keywordGas sensing electrodeseng
dc.relation.citationvolume530
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.affiliationZuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationDorkis, L., Universidad Nacional de Colombia, Sede Medellín, Facultad de Minas, Departamento de Materiales y Minerales, Medellín, Colombia
dc.affiliationMora-Ramos, M.E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos CP 62209, Mexico
dc.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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