Rational design of 2D Janus P3m1 M2N3 (M=Cu, Zr, and Hf) and their surface-functionalized derivatives: ferromagnetic, piezoelectric, and photocatalytic properties

In this study, first-principles calculations were employed to rationally design two-dimensional (2D) Janus transition metal nitrides of P 3 m 1 M 2 N 3 phases, where M is a d-block element (Sc-Zn, Y-Cd, Hf-Hg). Among...