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The geometric, electronic, magnetic, thermal, and optical properties oftransition metal (TM) doped silicene are systematically explored usingspin-dependent density functional computation. We find that the TM atomsdecrease the buckling degree of the silicene structure caused by theinteraction between the dopant TM atoms and the Si atoms in the silicene layerplane which is quite strong. In some TM-silicenes, parallel bands and thecorresponding van Hove singularities are observed in the electronic bandstructure without and with spin-polarization. These parallel bands are theorigin of most of the transitions in the visible and the UV regions. A highSeebeck coefficient is found in some TM-silicene without spin-polarization. Inthe presence of emergent spin-polarization, a reduction or a magnification ofthe Seebeck coefficient is seen due to a spin-dependent phase transition. Wefind that the preferred state is a ferromagnetic state with a very high Curietemperature. We observe a strong interaction and large orbital hybridizationbetween the TM atoms and the silicene. As a result, a high magnetic momentemerges in TM-silicene. Our results are potentially beneficial for thermospin,and optoelectronic nanodevices.

Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals