Two Dimensional MOene: From Superconductors to Direct Semiconductors and Weyl Fermions

The number of semiconducting MXenes with direct band gaps is extremely low; thus, it is highly desirable to broaden the MXene family beyond carbides and nitrides to expand the palette of desired chemical and physical properties. Here, we theoretically report the existence of the single-layer (SL) dititanium oxide 2H-Ti₂O MOene (MXene-like 2D transition oxides), showing an Ising superconducting feature. Moreover, SL halogenated 2H- and 1T-Ti₂O monolayers display tunable semiconducting features and strong light-harvesting ability. In addition, the external strains can induce Weyl fermions via quantum phase transition in 2H-Ti₂OF₂ and Ti₂OCl₂ monolayers. Specifically, 2H- and 1T-Ti₂OF₂ are direct semiconductors with band gaps of 0.82 and 1.18 eV, respectively. Furthermore, the carrier lifetimes of SL 2H- and 1T-Ti₂OF₂ are evaluated to be 0.39 and 2.8 ns, respectively. This study extends emerging phenomena in a rich family of 2D MXene-like MOene materials, which provides a novel platform for next-generation optoelectronic and photovoltaic fields.