【摘要】 基于密度泛函理论和非平衡格林函数方法,研究了铝或磷原子掺杂对锯齿型硅烯纳米带输运特性和自旋热电效应的影响.发现通过改变铝或磷原子掺杂位置,其费米面处的自旋极化率可以达到100%或-100%,同时其自旋向上(对于-100%)和自旋向下(对于100%)对于塞贝克效应也得到明显加强.甚至在特殊的掺杂位置和电子能量时,其自旋塞贝克系数可以远大于相应的电荷塞贝克系数.表明用铝或磷掺杂后的锯齿型硅烯纳米带可以用作制备理想的热自旋器件.更多还原

【Abstract】 Based on the density-functional theory(DFT)combined with nonequilibrium Green’s function(NGF),this paper investigates the effects of either single aluminum(Al)or single phosphorus(P)atom substitutions at dif-ferent edge positions of zigzag-edged silicene nanoribbons(ZGNRs)in the ferromagnetic state on the spin-depen-dent transport properties and spin thermoelectric effects. It has been found that the spin polarization at the Fer-mi level can reach 100%or-100%in the doped ZSiNRs. Meanwhile, the spin-up Seebeck effect(for-100%case) and spin-down Seebeck effect(for 100%case)are also enhanced. Moreover, the spin Seebeck coefficient ismuch larger than the corresponding charge Seebeck coefficient at a special doping position and electron energy.Therefore, the study shows that the Al or P doped ZSiNRs can be used to prepare the ideal thermospin devices.更多还原