dc.contributor.author | Zuluaga-Hernandez E.A | |
dc.contributor.author | Mora-Ramos M.E | |
dc.contributor.author | Correa J.D | |
dc.contributor.author | Flórez E. | |
dc.date.accessioned | 2022-09-14T14:33:57Z | |
dc.date.available | 2022-09-14T14:33:57Z | |
dc.date.created | 2021 | |
dc.identifier.issn | 9538984 | |
dc.identifier.uri | http://hdl.handle.net/11407/7535 | |
dc.description | A 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.iso | eng | |
dc.publisher | IOP Publishing Ltd | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85115273782&doi=10.1088%2f1361-648X%2fac1c2f&partnerID=40&md5=ee2db2b7560aa4e9f156afc0bce14c9e | |
dc.source | Journal of Physics Condensed Matter | |
dc.title | Phosphorene and phosphorene oxides as a toxic gas sensor materials: A theoretical study | |
dc.type | Article | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Ciencias Básicas | |
dc.type.spa | Artículo | |
dc.identifier.doi | 10.1088/1361-648X/ac1c2f | |
dc.subject.keyword | Adsorbates | eng |
dc.subject.keyword | DFT | eng |
dc.subject.keyword | Phosphorene | eng |
dc.subject.keyword | Phosphorene-oxides | eng |
dc.subject.keyword | Adsorption | eng |
dc.subject.keyword | Ammonia | eng |
dc.subject.keyword | Carbon dioxide | eng |
dc.subject.keyword | Charge transfer | eng |
dc.subject.keyword | Chemical sensors | eng |
dc.subject.keyword | Density functional theory | eng |
dc.subject.keyword | Electric fields | eng |
dc.subject.keyword | Electronic structure | eng |
dc.subject.keyword | Gas detectors | eng |
dc.subject.keyword | Gas sensing electrodes | eng |
dc.subject.keyword | Hydrogen sulfide | eng |
dc.subject.keyword | Molecules | eng |
dc.subject.keyword | Sulfur dioxide | eng |
dc.subject.keyword | Toxic materials | eng |
dc.subject.keyword | Adsorption energies | eng |
dc.subject.keyword | Electric-field directions | eng |
dc.subject.keyword | Electron acceptor | eng |
dc.subject.keyword | Electronic charges | eng |
dc.subject.keyword | Molecule adsorptions | eng |
dc.subject.keyword | Optical response | eng |
dc.subject.keyword | Theoretical study | eng |
dc.subject.keyword | Toxic gas sensors | eng |
dc.subject.keyword | Density of gases | eng |
dc.relation.citationvolume | 33 | |
dc.relation.citationissue | 45 | |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Zuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.affiliation | Mora-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.affiliation | Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.affiliation | Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
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dc.type.coar | http://purl.org/coar/resource_type/c_6501 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article | |
dc.identifier.reponame | reponame:Repositorio Institucional Universidad de Medellín | |
dc.identifier.repourl | repourl:https://repository.udem.edu.co/ | |
dc.identifier.instname | instname:Universidad de Medellín | |