Optoelectronic properties of a van der Waals heterostructure Black-Phosphorene/MoS2 considering P-Atoms vacancy defects

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dc.contributor.affiliationGonzález-Reyes, R., Unidad Académica de Física, Universidad Autónoma de Zacatecas., Calzada Solidaridad esquina con Paseo La Bufa S/N,Zacatecas, Zac., 98060, Mexico
dc.contributor.affiliationCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.contributor.affiliationMora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001,Morelos, Cuernavaca, 62209, Mexico
dc.contributor.affiliationRodríguez-Magdaleno, K.A., Unidad Académica de Física, Universidad Autónoma de Zacatecas., Calzada Solidaridad esquina con Paseo La Bufa S/N,Zacatecas, Zac., 98060, Mexico, Laboratorio de Ciencias Forenses, Unidad Académica de Derecho, Universidad Autónoma de Zacatecas, Ramón López Velarde 117, Lomas del Patrocinio,Zacatecas, Zac., 98068, Mexico
dc.contributor.affiliationNava-Maldonado, F.M., Unidad Académica de Ciencias Químicas, Universidad Autónoma de Zacatecas, Campus Universitario UAZ Siglo XXl. Carretera Zacatecas-Guadalajara Km. 6, Ejido La Escondida,Zacatecas, Zac., 98160, Mexico
dc.contributor.affiliationMartínez-Orozco, J.C., Unidad Académica de Física, Universidad Autónoma de Zacatecas., Calzada Solidaridad esquina con Paseo La Bufa S/N,Zacatecas, Zac., 98060, Mexico
dc.contributor.authorGonzález-Reyes R
dc.contributor.authorCorrea J.D
dc.contributor.authorMora-Ramos M.E
dc.contributor.authorRodríguez-Magdaleno K.A
dc.contributor.authorNava-Maldonado F.M
dc.contributor.authorMartínez-Orozco J.C.
dc.date.accessioned2024-12-27T20:52:03Z
dc.date.available2024-12-27T20:52:03Z
dc.date.issued2024
dc.descriptionWe studied how the presence point defects could modify Black-Phosphorene/MoS2 van der Waals heterostructures’ optoelectronic properties. Specifically, we looked into the effects of various vacancy defects created by removing phosphorus atoms from Black-Phosphorene/MoS2 van der Waals heterostructures. We identified seven types of vacancies based on their formation energy and then analyzed their electronic and optical properties using density functional theory (DFT). Our findings revealed that double vacancies are the most likely structural defect and that mono vacancies and tetra vacancies result in a local spin magnetic moment of approximately 1.0 μB. These results emphasize the importance of considering spin polarization in these systems. We also observed that the band gap in the heterostructure is reduced compared to pristine phosphorene, indicating that the interaction with MoS2 plays a significant role in modulating the electronic and optical properties of the defective Black-Phosphorene/MoS2 van der Waals heterostructures. © 2024 Elsevier B.V.
dc.identifier.doi10.1016/j.physb.2024.416455
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn9214526
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.urihttp://hdl.handle.net/11407/8707
dc.language.isoeng
dc.publisherElsevier B.V.spa
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85202520925&doi=10.1016%2fj.physb.2024.416455&partnerID=40&md5=150dd943674f1d04716f858eaf3c1853
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dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourcePhysica B: Condensed Matter
dc.sourcePhys B Condens Matter
dc.sourceScopus
dc.subject2D-materialseng
dc.subjectMoS2eng
dc.subjectPhosphorene vacancieseng
dc.subjectvdW heterostructureseng
dc.subjectDefect densityeng
dc.subjectDensity (optical)eng
dc.subjectGermanium compoundseng
dc.subjectLayered semiconductorseng
dc.subjectOptical deptheng
dc.subjectPoint defectseng
dc.subjectSpin dynamicseng
dc.subjectSpin polarizationeng
dc.subject2d-materialeng
dc.subjectElectronic and optical propertieseng
dc.subjectFormation energieseng
dc.subjectMoS 2eng
dc.subjectOptoelectronics propertyeng
dc.subjectPhosphorene vacancyeng
dc.subjectPhosphorus atomeng
dc.subjectVacancy Defectseng
dc.subjectVan der Waaleng
dc.subjectVdw heterostructureeng
dc.subjectVan der Waals forceseng
dc.titleOptoelectronic properties of a van der Waals heterostructure Black-Phosphorene/MoS2 considering P-Atoms vacancy defectseng
dc.typeArticle
dc.type.localArtículo de revistaspa
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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