Falsafi Nafiseh, Abedinpour Saeed H, Nazari Fariba, Illas Francesc
Department of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan 45137-66731, Iran.
Department of Physics, Institute for Advanced Studies in Basic Sciences, Zanjan 45137-66731, Iran.
J Phys Chem C Nanomater Interfaces. 2025 Jan 27;129(5):2556-2569. doi: 10.1021/acs.jpcc.4c06013. eCollection 2025 Feb 6.
Using first-principles calculations, we have demonstrated the creation of multiple quantum states in the experimentally accessible metal-organic framework BHT-Ni. Specifically, quantum spin Hall and quantum anomalous Hall states are induced by two- and four-electron doping, respectively. Geometrical symmetry breaking is also investigated in cis- and trans-like structures. For a low electron doping concentration of two electrons per unit cell, the Fermi energy shifts to a nontrivial band gap between the Dirac bands, predicting a quantized spin Hall conductivity. Subsequently at a high electron doping concentration, an anomalous Hall conductivity with a quantized value is observed. In addition, for a centrosymmetric (trans-like) structure, it preserves the quantum spin Hall state and quantized spin Hall conductivity. In contrast, in the noncentrosymmetric (cis-like) structure, the breaking of space inversion symmetry leads to the emergence of the valley Hall effect and the disappearance of spin Hall conductivity.
通过第一性原理计算，我们已经证明在实验可及的金属有机框架BHT-Ni中可以产生多个量子态。具体而言，量子自旋霍尔态和量子反常霍尔态分别由双电子和四电子掺杂诱导产生。还研究了顺式和反式结构中的几何对称性破缺。对于每单位晶胞两个电子的低电子掺杂浓度，费米能级移动到狄拉克带之间的非平凡带隙，预测了量子化的自旋霍尔电导率。随后在高电子掺杂浓度下，观察到具有量子化值的反常霍尔电导率。此外，对于中心对称（反式）结构，它保留了量子自旋霍尔态和量子化的自旋霍尔电导率。相比之下，在非中心对称（顺式）结构中，空间反演对称性的破缺导致谷霍尔效应的出现和自旋霍尔电导率的消失。
