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dc.contributor.authorBurte, Atharvapt_BR
dc.contributor.authorAbdelrahman, Omar A.pt_BR
dc.contributor.authorMuniz, André Rodriguespt_BR
dc.contributor.authorRamasubramaniam, Ashwinpt_BR
dc.date.accessioned2024-12-21T06:56:05Zpt_BR
dc.date.issued2024pt_BR
dc.identifier.issn1089-7550pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/282689pt_BR
dc.description.abstractMoSi2N4 is a two-dimensional ternary nitride semiconductor that has attracted attention for its excellent mechanical and thermal properties. Theoretical studies predict that zigzag edges of this material can host magnetic edge states and Dirac fermions, but the stability of such edges has not been examined. Here, we present a density functional theory study of the electronic and thermodynamic properties of MoSi2N4 edges. We develop a (partial) ternary phase diagram that identifies a region of chemical potentials within which MoSi2N4 is stable over competing elemental or binary phases. Based on this phase diagram, we determine the thermodynamic stability of several armchair and zigzag edges and elucidate their electronic structures. Bare zigzag edges, predicted to host exotic electronic states, are found to be substantially higher in energy than armchair edges and, thus, unlikely to occur in practice. However, with hydrogen passivation, these zigzag edges can be stabilized relative to their armchair counterparts while retaining metallicity and magnetic order. Our analysis provides a solid thermodynamic basis for further exploration of MoSi2N4 in nanoscale electronics and spintronics.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofJournal of applied physics [recurso eletrônico]. New York. Vol. 136, no. 3 (July 2024), art. 034302, p. 1-9pt_BR
dc.rightsOpen Accessen
dc.subjectMateriais bidimensionaispt_BR
dc.subjectPropriedades termodinâmicaspt_BR
dc.subjectEstrutura eletrônicapt_BR
dc.titleThermodynamics and electronic structure of edges in monolayer MoSi2N4pt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001214811pt_BR
dc.type.originEstrangeiropt_BR


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