论文标题
用过渡金属掺杂的硅硅的电子,磁,热和光学性能的自旋极化DFT建模
Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals
论文作者
论文摘要
过渡金属(TM)掺杂的硅质的几何,电子,磁性,热和光学性能是使用自旋依赖性密度功能计算系统探索的。我们发现,TM原子降低了由掺杂剂TM原子与硅层平面中的Si原子之间相互作用引起的硅烯结构的屈曲度。在某些TM-silicenes中,在没有自旋极化的情况下,在电子带结构中观察到平行带和相应的范霍夫奇异性。这些平行带是可见和紫外线区域中大多数过渡的起源。在某些TM-硅氧烯中发现了高的旁观系数,而无需自旋偏振。在存在出现的自旋极化的情况下,由于自旋依赖性相跃迁,可以看到塞贝克系数的还原或放大倍率。我们发现,首选状态是质量很高的铁磁状态。我们观察到TM原子和硅烯之间存在很强的相互作用和大轨道杂交。结果,在TM-硅氧烯中出现了高磁矩。我们的结果可能对Thermospin和光电子纳米版本有益。
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.