Correlated electronic structures of group-V transition metal dichalcogenide monolayers from hybrid density-functional calculations

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We propose that a half semiconducting state can exist in trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers of d1 configuration. In that state both electrons and holes are spin polarized and share the same spin channel. At the level of hybrid density functional theory, our results show in particular that VS2 monolayers are half semiconductors with a direct band gap. Moreover, we find that the conduction electron spin orientation of VS2 switches under moderate strain. Our analysis of trigonal-prismatic group-V MX2 (M = V, Nb, Ta; X = S, Se, Te) monolayers reveals a broad diversity of electronic states that can be understood qualitatively in terms of localization of d electrons.