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Manipulation of spin-polarized electronic states of two-dimensional (2D)materials under ambient conditions is necessary for developing new quantumdevices with small physical dimensions. Here, we explore spin-dependentelectronic structures of ultra-thin films of recently introduced 2D syntheticmaterials MSi$_2$Z$_4$ (M = Mo or W and Z = N or As) using first-principlesmodeling. Stacking of MSi$_2$Z$_4$ monolayers is found to generate dynamicallystable bilayer and bulk materials with thickness-dependent properties. Whenspin-orbit coupling (SOC) is included in the computations, MSi$_2$N$_4$monolayers display indirect bandgaps and large spin-split states at the $K$ and$K'$ symmetry points at the corners of the Brillouin zone with nearly 100\%spin polarization. The spins are locked in opposite directions along anout-of-the-plane direction at $K$ and $K'$, leading to spin-valley couplingeffects. As expected, spin polarization is absent in the pristine bilayers dueto the presence of inversion symmetry, but it can be induced via an externalout-of-plane electric field much like the case of Mo(W)S$_2$ bilayers. Atransition from an indirect to a direct bandgap can be driven by replacing N byAs in MSi$_2$(N, As)$_4$ monolayers. Our study indicates that the MSi$_2$Z$_4$materials can provide a viable alternative to the MoS$_2$ class of 2D materialsfor valleytronics and optoelectronics applications.

Tunable spin polarization and electronic structure of bottom-up synthesized MoSi$_2$N$_4$ materials