Prediction of a new 2D Janus monolayer MX2Si2Y2 (M = Mo, W and V; X/Y = N, P; X ≠ Y) from density functional theory

Abstract

We devised the Janus monolayer MX2A2Y2 (M = Mo, W, V, Nb, Ta, Ti, Zr, Hf and Cr; X/Y = N, P and As; A = Si and Ge) and systematically investigated the structural parameters, phonon vibrations, thermal stability, the electronic and mechanical properties. Among the 26 systems, there are six stable Janus monolayers at room temperature: MoN2Si2P2, WN2Si2P2, VN2Si2P2, MoP2Si2N2, WP2Si2N2, CrN2Si2P2. Intriguingly, the MoP2Si2N2 and WP2Si2N2 show non-magnetic semiconductor properties. The MoN2Si2P2 and WN2Si2P2 demonstrate non-magnetic metallic ground states. The VN2Si2P2 and CrN2Si2P2 are magnetic metal with magnetic moments of 1.24 μB and 0.53 μB. Furthermore, the elastic constants of the MSi2N4 and five Janus monolayer MX2Si2Y2 (M = Mo, W and V; X/Y = N, P) meet the stability criteria, indicating they are mechanically stable. The in-plane stiffness of the MX2Si2Y2 increases with the increase of the number of metal atoms and are greatly reduced, compared with the corresponding MSi2N4. In addition, according to Poisson's ratio, the MN2Si2P2 with metallic characteristics are ductile, whereas the MP2Si2N2 with semiconductor characteristic are brittle. In short, the Janus monolayer MX2Si2Y2 enriches the family members of 2D materials. The rich electronic and mechanical properties make the MX2Si2Y2 have high application prospects for future novel mechanical electronic device applications.