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Electronic, Optical, and Magnetic Properties of Doped Triangular MoS2 Quantum Dots: A Density Functional Theory Approach

dc.contributor.authorTiutiunnyk A
dc.contributor.authorMorales A.L
dc.contributor.authorBertel R
dc.contributor.authorRestrepo R.L
dc.contributor.authorNava-Maldonado F.M
dc.contributor.authorMartínez-Orozco J.C
dc.contributor.authorLaroze D
dc.contributor.authorDuque C.A
dc.contributor.authorCorrea J.D
dc.contributor.authorMora-Ramos M.E.
dc.date.accessioned2022-09-14T14:33:43Z
dc.date.available2022-09-14T14:33:43Z
dc.date.created2022
dc.identifier.issn3701972
dc.identifier.urihttp://hdl.handle.net/11407/7448
dc.descriptionA theoretical investigation on electronic states in triangular MoS2 quantum dots of different sizes is performed within density functional theory first-principles formalism. Herein, the associated interband optical response from real and imaginary parts of the dielectric function is calculated. The study considers both undoped and Al-, Si-, and P-doped systems. Spin-related magnetic properties are considered through the evaluation of total magnetic moment. It is revealed that small enough structures have a semiconductor character, but evolve to seemingly half-metallic with increasing dot size. Nonzero magnetic response is attributed to edge effects. Magnetic behavior of doped systems deviates from the linear dependence of the total magnetic moment with size occurring in the undoped case, producing situations with higher total momentum values. It is found that increasing the doping density may have certain influence over total magnetic moment response of the structures, although edge dominance is kept all the way. Optical properties are not as sensitive to incident light polarization, but they actually do with regard to the particular spin orientation. Calculation for the refraction index in the triangular quantum dots shows values still below the accepted in the MoS2 monolayer case, although a correct trend of variation is reported in this sense. © 2022 Wiley-VCH GmbHeng
dc.language.isoeng
dc.publisherJohn Wiley and Sons Inc
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85124551534&doi=10.1002%2fpssb.202100509&partnerID=40&md5=75828581841639e2a02299ef7bde87aa
dc.sourcePhysica Status Solidi (B) Basic Research
dc.titleElectronic, Optical, and Magnetic Properties of Doped Triangular MoS2 Quantum Dots: A Density Functional Theory Approach
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1002/pssb.202100509
dc.subject.keywordDensity functional theoryeng
dc.subject.keywordDopingeng
dc.subject.keywordMoS2eng
dc.subject.keywordQuantum dotseng
dc.subject.keywordCalculationseng
dc.subject.keywordIncident lighteng
dc.subject.keywordLayered semiconductorseng
dc.subject.keywordMagnetic momentseng
dc.subject.keywordMagnetic propertieseng
dc.subject.keywordMolybdenum compoundseng
dc.subject.keywordNanocrystalseng
dc.subject.keywordOptical propertieseng
dc.subject.keywordSemiconductor dopingeng
dc.subject.keywordSemiconductor quantum dotseng
dc.subject.keywordSulfur compoundseng
dc.subject.keywordDensity-functional-theoryeng
dc.subject.keywordDifferent sizeseng
dc.subject.keywordDoped systemseng
dc.subject.keywordFirst principleseng
dc.subject.keywordImaginary partseng
dc.subject.keywordInterbandeng
dc.subject.keywordOptical responseeng
dc.subject.keywordReal and imaginaryeng
dc.subject.keywordReal parteng
dc.subject.keywordTheoretical investigationseng
dc.subject.keywordDensity functional theoryeng
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationTiutiunnyk, A., Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica, Chile, Centro de Investigación de Estudios Avanzados del Maule (CIEAM), Universidad Católica del Maule, Talca, 3480112, Chile, Centro de Nanociencia y Nanotecnología, Avda. Libertador Bernardo O'Higgins, Estación Central, 3363, Chile
dc.affiliationMorales, A.L., 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
dc.affiliationBertel, R., Centro de Investigaciones, Universidad de la Guajira, Riohacha, Colombia, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationRestrepo, R.L., Universidad EIA, Envigado, CP 055428, Colombia
dc.affiliationNava-Maldonado, F.M., Unidad Académica de Ciencias Químicas, Universidad Autónoma de Zacatecas, Campus Universitario UAZ Siglo XXl Carretera Zacatecas-Guadalajara Km 6, Zacatecas, Ejido La Escondida, Zac, CP 98160, Mexico
dc.affiliationMartínez-Orozco, J.C., Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad esquina con Paseo La Bufa S/N, Zacatecas, Zac, CP 98060, Mexico
dc.affiliationLaroze, D., Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica, Chile
dc.affiliationDuque, 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
dc.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.affiliationMora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Morelos, Cuernavaca, CP 62209, Mexico
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dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.type.driverinfo:eu-repo/semantics/article
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellín
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.instnameinstname:Universidad de Medellín


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