Quantum spin Hall and Z2 metallic states in an organic material
Quantum spin Hall and Z2 metallic states in an organic material
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有机材料中的量子自旋霍尔和 Z2 金属态
DOI：
10.1103/physrevb.90.201403
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发表时间：
2014-11-13
影响因子：
3.7
通讯作者：
Yang, Zhongqin
中科院分区：
文献类型：
--
作者：
Zhao, Bao;Zhang, Jiayong;Yang, Zhongqin
受最近在有机材料中寻找拓扑状态以及成功实验合成类石墨金属-有机骨架Ni-3（C18 H12 N6）（2）的启发[Sheberla等人，J. Am. 136，8859（2014）]，我们使用结合紧束缚模型的从头算方法系统地研究了Ni-3（C18 H12 N6）（2）单层的电子和拓扑性质。我们的计算表明，该材料可以在不同的电子掺杂浓度下处于量子自旋霍尔或Z（2）金属态，这是目前静电门控技术实验上可以实现的。紧束缚模型还表明，在Ni-3（C18 H12 N6）（2）型晶格中，真实的次近邻相互作用是驱动Z（2）金属相的关键.
Motivated by recently searching for topological states in organic materials as well as successful experimental synthesis of a graphitelike metal-organic framework Ni-3(C18H12N6)(2) [Sheberla et al., J. Am. Chem. Soc. 136, 8859 (2014)], we systematically investigated the electronic and topological properties of the Ni-3(C18H12N6)(2) monolayer using an ab initio method combined with a tight-binding model. Our calculations demonstrate that the material can be in a quantum spin Hall or Z(2) metallic state in different electron-doped concentrations, which are experimentally accessible with currently electrostatic gating technologies. The tight-binding model also shows that the real next-nearest-neighbor interaction is essential to drive the Z(2) metallic phase in Ni-3(C18H12N6)(2)-type lattices.