过渡金属掺杂硅烯的电子、磁性、热学和光学性质的自旋极化DFT模型
Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
摘要：
采用自旋相关密度泛函方法对过渡金属掺杂硅烯的几何、电学、磁学、热学和光学性质进行了系统的研究。我们发现，TM原子降低了硅烯结构的屈曲程度，这是由于掺杂剂TM原子与硅烯层平面中的Si原子之间的相互作用引起的，这种相互作用相当强。在某些TM硅烯中，在没有和有自旋极化的电子能带结构中观察到平行带和相应的van Hove奇异性。这些平行带是可见光和紫外光区域中大多数跃迁的起源。在没有自旋极化的TM硅烯中发现了高的Seebeck系数。在出现自旋极化的情况下，由于自旋相关的相变，Seebeck系数减小或放大。我们发现，首选的状态是一个铁磁态具有很高的居里温度。我们观察到TM原子和硅烯之间存在强相互作用和大的轨道杂化。结果，TM-硅烯中出现高磁矩。我们的研究结果是潜在的有益的热自旋，和光电纳米器件。
英文摘要：
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 the buckling degree of the silicene structure caused by the interaction between the dopant TM atoms and the Si atoms in the silicene layer plane which is quite strong. In some TM-silicenes, parallel bands and the corresponding van Hove singularities are observed in the electronic band structure without and with spin-polarization. These parallel bands are the origin of most of the transitions in the visible and the UV regions. A high Seebeck coefficient is found in some TM-silicene without spin-polarization. In the presence of emergent spin-polarization, a reduction or a magnification of the Seebeck coefficient is seen due to a spin-dependent phase transition. We find that the preferred state is a ferromagnetic state with a very high Curie temperature. We observe a strong interaction and large orbital hybridization between the TM atoms and the silicene. As a result, a high magnetic moment emerges in TM-silicene. Our results are potentially beneficial for thermospin, and optoelectronic nanodevices.
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