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

The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease buckling degree structure caused by interaction between dopant Si in layer plane which is quite strong. In some TM-silicenes, parallel bands corresponding van Hove singularities observed electronic band without with spin-polarization. These origin most transitions visible UV regions. A high Seebeck coefficient found TM-silicene presence emergent spin-polarization, a reduction or magnification seen due to phase transition. preferred state ferromagnetic very Curie temperature. observe strong large orbital hybridization silicene. As result, magnetic moment emerges TM-silicene. Our results potentially beneficial for thermospin, optoelectronic nanodevices.