| Abstract | Metallic characteristics of the recently synthesized two-dimensional Mo atoms (referred to as molybdenene) [Sahu, T. K. Nat. Nanotechnol. 2023, 18, 1430–1438.] promise significant potential for applications in molecular sensing, electron imaging, and scanning probe microscopy. In this work, the structural stability and electronic and optical properties of potential phases of a two-dimensional (2D) molybdenene monolayer have been investigated by employing comprehensive density functional theory. While the phonon dispersion spectra of possible molybdenene structures reveal dynamic and phase instability in free-standing, perfectly flat molybdenene sheets, our results identify two phases of molybdenene monolayers with energetic and dynamic stabilities: a buckled hexagonal structure and a zigzag-shaped structure. Further analysis of the electronic and optical properties of these predicted monolayer materials reveals that all of them exhibit a metallic nature. Additionally, we investigated the possible formation of two-dimensional double-layer molybdenene and found two highly stable structures derived from the zigzag structure and three from the buckled hexagonal structure, all of which are more favorable than the corresponding parent monolayer structures. Finally, the synthesizability of two-dimensional MoC monolayers, which have recently attracted significant attention due to their promising catalytic applications, has also been investigated. Our findings suggest that the bottom-up design is theoretically possible based on molybdenene and T-carbon structure as reactants. |
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