Extending the MXenes to MOenes with Emergent Quantum Phenomena

M O enes, as emerging MXenes-like materials, have garnered significant attention due to their fantastic properties and promising applications. However, M O enes have rich structural spaces, and most of their intrinsic characters are still unknown, which severely limit their further exploration in certain areas. In this work, using first-principles and high-throughput calculations, we systemically explore the M O enes family by varying the “M” and “ O ” sites from the aspect of their mechanical and kinetic stability as well as electronic traits. A database search ( http://moenes.online ) unveils 464 stable M O enes materials, of which we highlight 1T-Y 2 OF 2 and 2H-Ti 2 SF 2 /2H-Ti 2 SeF 2 are topological M O enes with an ideal two-dimensional Dirac nodal loop or edge states and 14 direct semiconductors with the wide light-harvesting ability ranging from the ultraviolet to near-infrared region. Specifically, single layer 2H- and 1T-Y 2 TeO 2 have long carrier lifetimes of 2.38 and 1.24 ns, respectively. In addition, the 2H-Zr 2 O(O) 2 monolayer shows a spin-valley coupling phenomenon, and the valley spin splitting is apparent and robust within conduction bands. These appealing features make the M O enes family suitable for next-generation electronic devices.