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Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins

dc.creatorSamia A.
dc.creatorFeddi E.
dc.creatorDuque C.A.
dc.creatorMora-Ramos M.E.
dc.creatorAkimov V.
dc.creatorCorrea J.D.
dc.date2020
dc.date.accessioned2020-04-29T14:53:50Z
dc.date.available2020-04-29T14:53:50Z
dc.identifier.issn9270256
dc.identifier.urihttp://hdl.handle.net/11407/5741
dc.descriptionElectronic and optical properties of phosphorene quantum dots functionalized with an organic molecule, porphyrin, are investigated using density functional theory with two different van der Waals functionals. The electronic structure of this complex is obtained and with this information, the real and imaginary parts of the dielectric function are calculated, from which, the interband optical response can be determined. Depending on the size of the quantum dot and the relative orientation between the dot and the organic molecule, it is found that the porphyrin physisorption leads to important modifications of the energy spectrum of the functionalized blue phosphorene quantum dots. These changes reflect in the optical response of the complex which shows features that come from both the blue phosphorene structure and the organic molecule. It is also found that the rotations of the molecule with respect to the phosphorene quantum dot do not practically alter the value of the binding energy. © 2019 Elsevier B.V.
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.isversionofhttps://www2.scopus.com/inward/record.uri?eid=2-s2.0-85072517436&doi=10.1016%2fj.commatsci.2019.109278&partnerID=40&md5=561d3c05a7b72502274e99fc86ba1484
dc.sourceComputational Materials Science
dc.subjectDFT
dc.subjectOptical
dc.subjectPhosphorene
dc.subjectQuantum-dots
dc.subjectBinding energy
dc.subjectDensity functional theory
dc.subjectElectronic structure
dc.subjectMolecules
dc.subjectNanocrystals
dc.subjectOptical properties
dc.subjectPorphyrins
dc.subjectVan der Waals forces
dc.subjectDielectric functions
dc.subjectElectronic and optical properties
dc.subjectFree base porphyrins
dc.subjectOptical
dc.subjectOptoelectronic properties
dc.subjectPhosphorene
dc.subjectReal and imaginary
dc.subjectRelative orientation
dc.subjectSemiconductor quantum dots
dc.titleOptoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programFacultad de Ciencias Básicas
dc.identifier.doi10.1016/j.commatsci.2019.109278
dc.relation.citationvolume171
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationSamia, A., Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Rabat, Morocco; Feddi, E., Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Rabat, Morocco; 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 CP 62209, Mexico; Akimov, V., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
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dc.type.driverinfo:eu-repo/semantics/article


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