title: 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).
abstract: We investigate, through first-principles calculations, the electronic band structure-including the spin-orbit coupling-of single-layer M3(THT)2metal-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)2and Pt3(THT)2relative 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.
authors.affiliation: Departamento de Física, ICEx, Universidade Federal de Minas Gerais, C. P. 702, 30123-970, Belo Horizonte, MG, Brazil.
authors.forename: Orlando J
authors.initials: OJ
authors.lastname: Silveira
authors.forename: Helio
authors.initials: H
authors.lastname: Chacham