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Electronic, Optical, and Magnetic Properties of Doped Triangular MoS2 Quantum Dots: A Density Functional Theory Approach
dc.contributor.author | Tiutiunnyk A | |
dc.contributor.author | Morales A.L | |
dc.contributor.author | Bertel R | |
dc.contributor.author | Restrepo R.L | |
dc.contributor.author | Nava-Maldonado F.M | |
dc.contributor.author | Martínez-Orozco J.C | |
dc.contributor.author | Laroze D | |
dc.contributor.author | Duque C.A | |
dc.contributor.author | Correa J.D | |
dc.contributor.author | Mora-Ramos M.E. | |
dc.date.accessioned | 2022-09-14T14:33:43Z | |
dc.date.available | 2022-09-14T14:33:43Z | |
dc.date.created | 2022 | |
dc.identifier.issn | 3701972 | |
dc.identifier.uri | http://hdl.handle.net/11407/7448 | |
dc.description | A 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 GmbH | eng |
dc.language.iso | eng | |
dc.publisher | John Wiley and Sons Inc | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124551534&doi=10.1002%2fpssb.202100509&partnerID=40&md5=75828581841639e2a02299ef7bde87aa | |
dc.source | Physica Status Solidi (B) Basic Research | |
dc.title | Electronic, Optical, and Magnetic Properties of Doped Triangular MoS2 Quantum Dots: A Density Functional Theory Approach | |
dc.type | Article | |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Ciencias Básicas | |
dc.type.spa | Artículo | |
dc.identifier.doi | 10.1002/pssb.202100509 | |
dc.subject.keyword | Density functional theory | eng |
dc.subject.keyword | Doping | eng |
dc.subject.keyword | MoS2 | eng |
dc.subject.keyword | Quantum dots | eng |
dc.subject.keyword | Calculations | eng |
dc.subject.keyword | Incident light | eng |
dc.subject.keyword | Layered semiconductors | eng |
dc.subject.keyword | Magnetic moments | eng |
dc.subject.keyword | Magnetic properties | eng |
dc.subject.keyword | Molybdenum compounds | eng |
dc.subject.keyword | Nanocrystals | eng |
dc.subject.keyword | Optical properties | eng |
dc.subject.keyword | Semiconductor doping | eng |
dc.subject.keyword | Semiconductor quantum dots | eng |
dc.subject.keyword | Sulfur compounds | eng |
dc.subject.keyword | Density-functional-theory | eng |
dc.subject.keyword | Different sizes | eng |
dc.subject.keyword | Doped systems | eng |
dc.subject.keyword | First principles | eng |
dc.subject.keyword | Imaginary parts | eng |
dc.subject.keyword | Interband | eng |
dc.subject.keyword | Optical response | eng |
dc.subject.keyword | Real and imaginary | eng |
dc.subject.keyword | Real part | eng |
dc.subject.keyword | Theoretical investigations | eng |
dc.subject.keyword | Density functional theory | eng |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Tiutiunnyk, 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.affiliation | Morales, 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.affiliation | Bertel, R., Centro de Investigaciones, Universidad de la Guajira, Riohacha, Colombia, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.affiliation | Restrepo, R.L., Universidad EIA, Envigado, CP 055428, Colombia | |
dc.affiliation | Nava-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.affiliation | Martínez-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.affiliation | Laroze, D., Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica, Chile | |
dc.affiliation | 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 | |
dc.affiliation | Correa, J.D., 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, Morelos, Cuernavaca, CP 62209, Mexico | |
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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 |
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