A new 2D monolayer BiXene, M2C (M=Mo, Tc, Os)

Abstract

Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family of 2D monolayers is here predicted. Theoretically, BiXenes have 1H symmetry (P-6m2) and can be formed from the 4d/5d binary carbides. As the name suggests, they are close relatives of MXenes, which instead have 1T symmetry (P-3m1). The newly found BiXenes, as well as some new MXenes, are shown to have formation energies close to that of germanene, which suggests that these materials should be possible to be synthesised. Among them, we illustrate that 1H-Tc2C and 1T-Mo2C are dynamically stable at 0 K, while 1H-Mo2C, 1TTc2C, 1H-Tc2C, and 1T-Rh2C are likely to be stabilised via strain or temperature. In addition, the nature of the chemical bonding is analysed, emphasizing that the covalency between the transition metal ions and carbon is much stronger in BiXenes than in MXenes. The emergence of BiXenes can not only open up a new era of conducting 2D monolayers, but also provide good candidates for carrier materials aimed at energy storage and spintronic devices that have already been unveiled in MXenes.

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• Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials
• Tunable Topological Energy Bands in 2D Dialkali-Metal Monoxides
• Electrically driven robust tuning of lattice thermal conductivity
• Prediction and Characterization of Two-Dimensional Zn2VN3
• Strong electron-phonon coupling and predicted highest known $T_c$ of MXenes revealed in 2H-Mo${}_2$N under biaxial stress
• The stable behavior of low thermal conductivity in 1T-sandwich structure with different components