Two-dimensional non-van der Waals niobium nitride nanosheets with high-temperature two-gap superconductivity

Abstract: The exploration of the superconductivity in two-dimensional materials has garnered significant attention due to their promising low-power applications and fundamental scientific interest. Here, we report some novel stable non-van der Waals Nb$x$N${x+1}$ ($x$ = 1-4) monolayers derived from the NbN bulk exfoliated along the (001) plane, as identified through first-principles calculations. Among these monolayers, Nb$_2$N$_3$, which crystallizes in the $P \overline{6} m2$ symmetry, stands out with an exceptional superconducting transition temperature of 77.8 K, setting a new high-$T_c$ benchmark for two-dimensional transition metal nitrides and binary compounds. Our detailed analysis reveals that the strong superconductivity in Nb$_2$N$_3$ is driven by phonon modes dominated by N vibrations, with significant electron-phonon coupling contributions from N-$p$ and Nb-$d$ electronic states. Using the anisotropic Migdal-Eliashberg framework, we further determine the two-gap nature of the superconductivity in the Nb$_2$N$_3$ monolayer, characterized by pronounced electron-phonon coupling and anisotropic energy gaps. These results advance our understanding of superconductivity in 2D transition metal nitride and highlight their potential for nanoscale superconducting applications.