Feature-rich electronic and magnetic properties in silicene monolayer induced A first

Structural, electronic and magnetic properties of the nitrogenated silicene monolayer have been throughly investigated using first-principles calculations. Pristine silicene single layer adopts a low-buckled structure and presents zero-gap semimetal character with Dirac cone structure at K point. N-functionalized silicene monolayers exhibit strong asymmetry of the band structure. Both spin channels exhibit metallic character in a full-nitrogenated layer, while the half-nitrogenation induces the half-metallicity with a perfect spin polarization of 100% at the vicinities of the Fermi level. Our simulations assert that the spin-gapless semiconducting and magnetic semiconducting behaviors may be obtained by applying proper tensile strains to the half-nitrogenated single layer. Significant magnetization of the silicene monolayer is also produced by the N-based functionalization, where total magnetic moments of 2.74 and 1.00 (mu B) are obtained in the full-and half-nitrogenated layer, respectively. In addition, the magnetic ground states and their corresponding band structures will be also discussed. Interesting electronic and magnetic properties suggest that the nitrogenation of silicene monolayer may be an effective method to form novel 2D materials for spintronic applications.