Electronic and spin–orbit properties of the kagome MOF family M3(1,2,5,6,9, 10-triphenylenehexathiol)2 (M  =  Ni, Pt, Cu and Au)

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dc.creatorOrlando José Silveira Júnior
dc.creatorHelio Chacham
dc.date.accessioned2024-01-01T12:26:12Z
dc.date.accessioned2025-09-09T00:09:47Z
dc.date.available2024-01-01T12:26:12Z
dc.date.issued2017
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1088/1361-648X/aa530e
dc.identifier.issn1361-648X
dc.identifier.urihttps://hdl.handle.net/1843/62216
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofJournal of Physics: Condensed Matter
dc.rightsAcesso Restrito
dc.subjectPropriedades eletrônicas
dc.subjectSemicondutores
dc.subject.otherBand structure
dc.subject.otherSpin–orbit coupling
dc.subject.otherMetal-organic frameworks
dc.subject.otherDirac cone
dc.titleElectronic and spin–orbit properties of the kagome MOF family M3(1,2,5,6,9, 10-triphenylenehexathiol)2 (M  =  Ni, Pt, Cu and Au)
dc.typeArtigo de periódico
local.citation.epage6
local.citation.issue9
local.citation.spage1
local.citation.volume29
local.description.resumoWe investigate, through first-principles calculations, the electronic band structure—including the spin–orbit coupling—of single-layer M3(THT)2 metal-organic frameworks, where M  =  Ni, Pt, Cu and Au, and THT is the 1,2,5,6,9,10-triphenylenehexathiol molecule. This MOF family contains, in its electronic structure, spin–orbit gaps that could allow their use in quantum spin Hall effect devices. We find that the partial inclusion of exact exchange in the calculations (beyond a semi-local exchange-correlation level) leads to quantitative, and even qualitative, modifications of the electronic structure of Ni3(THT)2 and Pt3(THT)2 relative to calculations at semi-local exchange-correlation level: upon inclusion of exact exchange, the predicted fundamental band gap of these semiconductor materials increases to more than twice, and the predicted spin–orbit gaps change by as much as 44%. Even the qualitative description of the valence bands of these materials changes upon inclusion of exact exchange. We also find that the magnitudes of the spin–orbit gaps are not monotonic with the atomic number of the metal atom.
local.identifier.orcidhttps://orcid.org/0000-0002-0403-9485
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://iopscience.iop.org/article/10.1088/1361-648X/aa530e

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