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

Nine 2D Janus nitrides, comprising P 3 m 1 M 2 N 3 and M 2 N 3 X (M = Cu, Zr, Hf; X = H, F, Cl), were rationally designed. DFT calculations were used to investigate their carrier mobilities, piezoelectric properties, and photocatalytic activities.