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dc.creatorOspina D.A., Duque C.A., Mora-Ramos M.E., Correa J.D.spa
dc.date.accessioned2018-04-13T16:35:09Z
dc.date.available2018-04-13T16:35:09Z
dc.date.created2018
dc.identifier.issn222461
dc.identifier.urihttp://hdl.handle.net/11407/4572
dc.description.abstractPhosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene layers with organic molecules such as benzene and fullerene. The investigation is carried out employing the density functional theory, and the effect of using different exchange-correlation functionals for the interlayer van der Waals interaction is discussed. Fundamental quantities like lattice constants, interlayer distance and energy band gap are reported in phosphorene monolayers, bilayers and trilayers. The features of the interband optical absorption are studied from the calculated imaginary part of the dielectric function. The results of the numerical simulation of the phenomenon of the small organic molecule physisorption onto phosphorene indicate that the direct band gap is preserved. In the case of the fullerene physisorption, a deformation in the phosphorene monolayer is induced, leading to a shift of the associated band structure. It is shown that such a modification depends on the particular exchange-correlation functional employed. In the case of benzene physisorption, the electronic structure of the phosphorene remains unchanged and is independent of the position of the benzene molecule. This suggests that benzene would be a good candidate for a molecular coating of phosphorene to shield it against oxidation under ambient conditions. © 2017, Springer Science+Business Media, LLC, part of Springer Nature.eng
dc.language.isoeng
dc.publisherSpringer New York LLCspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85038088491&doi=10.1007%2fs10853-017-1910-z&partnerID=40&md5=02736fee6dd9865756ead21c2be75c19spa
dc.sourceScopusspa
dc.titleTheoretical study of phosphorene multilayers: optical properties and small organic molecule physisorptionspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationGrupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos, Mexico; Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.identifier.doi10.1007/s10853-017-1910-z
dc.subject.keywordBand structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theoryeng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.abstractPhosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene layers with organic molecules such as benzene and fullerene. The investigation is carried out employing the density functional theory, and the effect of using different exchange-correlation functionals for the interlayer van der Waals interaction is discussed. Fundamental quantities like lattice constants, interlayer distance and energy band gap are reported in phosphorene monolayers, bilayers and trilayers. The features of the interband optical absorption are studied from the calculated imaginary part of the dielectric function. The results of the numerical simulation of the phenomenon of the small organic molecule physisorption onto phosphorene indicate that the direct band gap is preserved. In the case of the fullerene physisorption, a deformation in the phosphorene monolayer is induced, leading to a shift of the associated band structure. It is shown that such a modification depends on the particular exchange-correlation functional employed. In the case of benzene physisorption, the electronic structure of the phosphorene remains unchanged and is independent of the position of the benzene molecule. This suggests that benzene would be a good candidate for a molecular coating of phosphorene to shield it against oxidation under ambient conditions. © 2017, Springer Science+Business Media, LLC, part of Springer Nature.eng
dc.creator.affiliationOspina, D.A., Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Duque, C.A., Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Mora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos, Mexico; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiaspa
dc.relation.ispartofesJournal of Materials Sciencespa
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