The electronic structure and magnetic properties of positional-Fe-doped 2D-SiC were systematically studied using the first-principles plane wave pseudopotential based on the generalized gradient approximation(GGA) +U scheme. We found that d electrons with small-polaron behavior acted as itinerate conductive particles in the electron band structure of Fe-substituted Si-doped system, leading to its magnetic anisotropy. Additionally, the spin-up of Fe-d electrons was split as a result of the crystal field effect. The t_2g and e_g electron levels were risen, while the dz² levels were lowered, as a deep impurity level was observed at −0.24 eV lower than the nearest d-orbital level. The spin texture of the doped matrix demonstrated that both Rashba–Dresselhaus-type SOC coexist in the polar system. Rashba–Dresselhaus SOC mainly induced the interaction between spin and charge, motivated the spin pumping in the polar matrix. These results confirmed that Fe-doped 2D-SiC is a potential next-generation spintronics material.

利用第一性原理的平面波伪电位，基于广义梯度近似（GGA）+ U方案，系统地研究了位置掺杂Fe的2D-SiC的电子结构和磁性。我们发现具有小极化子行为的d电子在Fe取代的Si掺杂系统的电子带结构中充当了迭代的导电粒子，从而导致其磁各向异性。另外，由于晶体场效应，Fe-d电子的自旋向上分裂。t _2g和e _g电子能级上升，而dz ²杂质水平降低，因为在比最接近的d轨道水平低-0.24 eV处观察到深杂质水平。掺杂基质的自旋织构表明Rashba-Dresselhaus型SOC都在极性系统中共存。Rashba–Dresselhaus SOC主要引起自旋与电荷之间的相互作用，从而激发了极性矩阵中的自旋泵浦。这些结果证实了掺杂铁的2D-SiC是潜在的下一代自旋电子材料。