Predication of topological states in the allotropes of group-IV elements
Predication of topological states in the allotropes of group-IV elements
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IV族元素同素异形体拓扑态的预测
DOI：
10.1007/s11467-021-1075-8
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发表时间：
2021-05
影响因子：
7.5
通讯作者：
Chengyong Zhong
中科院分区：
文献类型：
--
作者：
Chengyong Zhong
三维(3D)拓扑绝缘体(TIS)的研究已有近15年的历史，但由第IV族元素，特别是Ge和Sn制得的拓扑绝缘体，由于其无毒、相当大的本征自旋-轨道耦合(SOC)强度以及与当前半导体工业的天然兼容性而显得特别有吸引力。然而，除了α-Sn在应变下的低温相外，IV族元素TiS很少被报道。在这里，基于第一性原理的计算，我们提出了新的Ge和Sn同素异形体，命名为T5-Ge/Sn.如果关闭SOC，这些新的同素异形体也是高度各向异性的狄拉克半金属。据我们所知，T5-Ge/Sn是Ge/Sn的第一个三维同素异形体，在室温下具有平衡态的拓扑态。此外，它们的C和Si等结构是亚稳态的间接半导体和直接半导体。我们的工作不仅揭示了两个很有前途的量子理论，更深刻地证明了IV族元素作为拓扑量子材料(TQM)在基础研究和潜在的实际应用中的优势，从而为寻找理想的TQM提供了新的方向。
Three-dimensional (3D) topological insulators (TIs) have been studied for approximately fifteen years, but those made from group-IV elements, especially Ge and Sn, seem particularly attractive owing to their nontoxicity, sizable intrinsic spin-orbit coupling (SOC) strength and natural compatibility with the current semiconductor industry. However, group-IV elemental TIs have rarely been reported, except for the low temperature phase of α-Sn under strain. Here, based on first-principles calculations, we propose new allotropes of Ge and Sn, named T5-Ge/Sn, as desirable TIs. These new allotropes are also highly anisotropic Dirac semimetals if the SOC is turned off. To the best of our knowledge, T5-Ge/Sn are the first 3D allotropes of Ge/Sn that possess topological states in their equilibrium states at room temperature. Additionally, their isostructures of C and Si are metastable indirect and direct semiconductors. Our work not only reveals two promising TIs, but more profoundly, we justify the advantages of group-IV elements as topological quantum materials (TQMs) for fundamental research and potential practical applications, and thus reveal a new direction in the search for desirable TQMs.
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