Two Dimensional MOene: From Superconductors to Direct Semiconductors and Weyl Fermions
Yan Luo, Jiaojiao Zhu, Bao‐Tian Wang, Junjie He, Hai‐Zhi Song, Weibin Chu, Sergei Tretiak, Liujiang Zhou
Abstract
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.