Monolayer polar metals with large piezoelectricity derived from MoSi$_2$N$_4$ (2304.04209v2)

Abstract: The advancement of two-dimensional polar metals tends to be limited by the incompatibility between electric polarity and metallicity as well as dimension reduction. Here, we report polar and metallic Janus monolayers of MoSi$2$N$_4$ family by breaking the out-of-plane (OOP) structural symmetry through Z (P/As) substitution of N. Despite the semiconducting nature of MoSi$_2$X$_4$ (X=N/P/As), four Janus MoSi$_2$N${x}$Z${4-x}$ monolayers are found to be polar metals owing to the weak coupling between the conducting electrons and electric polarity. The metallicity is originated from the Z substitution induced delocalization of occupied electrons in Mo-d orbitals. The OOP electric polarizations around 10$-$203 pC/m are determined by the asymmetric OOP charge distribution due to the non-centrosymmetric Janus structure. The corresponding OOP piezoelectricity is further revealed as high as 39$-$153 pC/m and 0.10$-$0.31 pm/V for piezoelectric strain and stress coefficients, respectively. The results demonstrate polar metallicity and high OOP piezoelectricity in Janus MoSi$_2$N${x}$Z$_{4-x}$ monolayers and open new vistas for exploiting unusual coexisting properties in monolayers derived from MoSi$_2$N$_4$ family.