All-Silicon Topological Semimetals with Closed Nodal Line,The Journal of Physical Chemistry Letters

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All-Silicon Topological Semimetals with Closed Nodal Line
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-12-12 00:00:00 , DOI: 10.1021/acs.jpclett.8b03345
Zhifeng Liu _{1,

2} , Hongli Xin ₁ , Li Fu ₁ , Yingqiao Liu ₃ , Tielei Song ₁ , Xin Cui ₁ , Guojun Zhao ₁ , Jijun Zhao _{2,

3}

Affiliation

Because of the natural compatibility with current semiconductor industry, silicon allotropes with diverse structural and electronic properties provide promising platforms for next-generation Si-based devices. After screening 230 all-silicon crystals in the zeolite frameworks by first-principles calculations, we disclose two structurally stable Si allotropes (AHT-Si₂₄ and VFI-Si₃₆) containing open channels as topological node-line semimetals with Dirac nodal points forming a nodal loop in the k_z = 0 plane of the Brillouin zone. Interestingly, their nodal loops protected by inversion and time-reversal symmetries are robust against SU(2) symmetry breaking because of the very weak spin–orbit coupling of Si. When the nodal lines are projected onto the (001) surface, flat surface bands can be observed because of the nontrivial topology of the bulk band structures. Our discoveries extend the topological physics to the three-dimensional Si materials, highlighting the possibility of realizing low-cost, nontoxic, and semiconductor-compatible Si-based electronics with topological quantum states.

中文翻译：

节点线全硅拓扑半金属

由于与当前半导体行业的自然兼容性，具有不同结构和电子特性的硅同素异形体为下一代基于Si的器件提供了有希望的平台。在通过第一性原理计算筛选出沸石骨架中的230种全硅晶体后，我们公开了两种结构稳定的Si同素异形体（AHT-Si ₂₄和VFI-Si ₃₆），其中包含开放通道作为拓扑结点线半金属，狄拉克结点形成一个k _z中的节点环=布里渊区的0平面。有趣的是，由于Si的自旋-轨道耦合非常弱，它们的节点环受反演和时间反演对称性的保护对于抵抗SU（2）对称性破坏是鲁棒的。当节点线投影到（001）表面上时，由于体能带结构的不平凡的拓扑结构，可以观察到平坦的表面带。我们的发现将拓扑物理学扩展到了三维Si材料，突显了实现具有拓扑量子态的低成本，无毒且与半导体兼容的基于Si的电子产品的可能性。

更新日期：2018-12-12

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