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Electronic properties and optical response of triangular and hexagonal MoS2 quantum dots. A DFT approach
dc.creator | Bertel R. | |
dc.creator | Mora-Ramos M.E. | |
dc.creator | Correa J.D. | |
dc.date | 2019 | |
dc.date.accessioned | 2021-02-05T14:59:06Z | |
dc.date.available | 2021-02-05T14:59:06Z | |
dc.identifier.issn | 13869477 | |
dc.identifier.uri | http://hdl.handle.net/11407/6070 | |
dc.description | The energy states of triangular and hexagonal MoS2 quantum dots are studies with the use of density functional theory, varying the dot size. The system edges are assumed to be passivated with sulfur-hydrogen atoms. In each case, spin-up and spin-down polarizations are investigated via the calculation of the energy gaps, density of states and the interband optical response. The structures are found to be small gap semiconductors. In addition, from the calculated real and imaginary parts of the dielectric function the static index of refraction and the so-called energy loss are evaluated. The effect of the particular dot geometry on the physical quantities under study is specially discussed. It is found that the specific triangular configuration with a total of 42 atoms in the border exhibits a very small energy bandgap associated with the spin-up polarization, which leads to a significant deviation of the value of the related static index of refraction, compared with the remaining structures investigated. From the first-principles calculation it has been also possible to evaluate the spin-polarization and estimate the total magnetic moment, which ranges from ∼2μB to ~14μB, depending on the dot size and geometry. © 2019 | |
dc.language.iso | eng | |
dc.publisher | Elsevier B.V. | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85060556382&doi=10.1016%2fj.physe.2019.01.021&partnerID=40&md5=d0955845a8e48b1a8abf5147245a9e3e | |
dc.source | Physica E: Low-Dimensional Systems and Nanostructures | |
dc.title | Electronic properties and optical response of triangular and hexagonal MoS2 quantum dots. A DFT approach | |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.identifier.doi | 10.1016/j.physe.2019.01.021 | |
dc.relation.citationvolume | 109 | |
dc.relation.citationstartpage | 201 | |
dc.relation.citationendpage | 208 | |
dc.publisher.faculty | Facultad de Ciencias Básicas | spa |
dc.affiliation | Bertel, R., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigaciones, Universidad de la Guajira, Riohacha, Colombia | |
dc.affiliation | Mora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos 62209, Mexico | |
dc.affiliation | Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
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dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article |
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