Largely enhanced thermoelectric effect and pure spin current in silicene-based devices under hydrogen modification.

Based on the density functional theory and nonequilibrium Green's function methods, we launch a systematic study of the magnetic properties and thermoelectric effects in silicene-based devices constructed by using zigzag silicene nanoribbons (ZSiNRs). By modulating the adsorption site, it is found that the ground state of ZSiNRs varies from an antiferromagnetic state to a ferromagnetic state. Meanwhile, a spin-degenerate semiconductor evolves into a spin semiconductor. The spin and charge thermoelectric figure of merits have an almost equal value of about 60 in the narrow device, which originates from the spin-dependent conductance dips and high spin-filtering effects. Moreover, a thermally-driven pure spin current in the silicene-based devices is obtained in the absence of the gate voltage, and its magnitude is effectively enhanced as the device width increases. Our results suggest that the silicene-based devices have very good prospects for spin caloritronics.