Electronic and magnetic properties of silicene nanoflakes by first-principles calculations

The geometric, electronic, and magnetic properties of silicene nanoflakes (SiNFs) and corresponding two-dimensional (2D) framework assembled by SiNFs are studied by first-principles calculations. We find that the hexagonal SiNFs exhibit semiconducting behavior, while the triangular SiNFs is magnetic. Although the triangular SiNFs linked directly is antiferromagnetic, the system linked with an odd-number Si chains can exhibit ferromagnetic (FM) behavior, which is ascribed to anti-parallel spin rule on Si atoms, consistent with the Lieb–Mattis criterion. More interestingly, the 2D framework composed of triangular SiNFs linked by a Si atom shows a half-metallic character with an integer magnetic moment. These results provide a better understanding for silicene-based nanoflakes, and expect to pave an avenue to assemble FM silicon materials in spintronics.