Prediction of topological nontrivial semimetals and pressure-induced Lifshitz transition in 1T'-MoS2 layered bulk polytypes.
Prediction of topological nontrivial semimetals and pressure-induced Lifshitz transition in 1T'-MoS2 layered bulk polytypes.
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DOI：
10.1039/d0nr05208f
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发表时间：
2020-11
期刊：
影响因子：
6.7
通讯作者：
Zhiying Guo;Xingyu Hao;Juncai Dong;Haijing Li;Yu Gong;Dongliang Yang;Jiangwen Liao;S. Chu;Yanchun Li;Xiaodong Li;Dongliang Chen
中科院分区：
文献类型：
--
作者：
Zhiying Guo;Xingyu Hao;Juncai Dong;Haijing Li;Yu Gong;Dongliang Yang;Jiangwen Liao;S. Chu;Yanchun Li;Xiaodong Li;Dongliang Chen
近年来，人们成功地合成了由1 T ′-MoS 2单层膜堆叠而成的块状MoS 2晶体，但对其堆叠顺序和拓扑性质知之甚少。基于第一性原理计算和基于量子化学的指示剂理论，我们发现了三种由1 T '单层堆叠而成的MoS_2体结构（分别命名为2 M-，1 T'-和β-MoS_2），它们分别是拓扑绝缘体和节线半金属，有和没有自旋轨道耦合。系统地研究了它们的堆积稳定性、电子结构和拓扑起源。进一步的研究表明，在没有SOC的情况下，2 M-MoS 2的动量空间中可以同时存在开型和闭型节线，并且2 M-MoS 2也具有鼓面状表面态。此外，我们预测的压力诱导的Lifshitz转变在约1.3 GPa的2 M-MoS 2。我们的研究结果极大地丰富了MoS 2的拓扑相，并可能将MoS 2带入快速增长的层状拓扑半金属家族。
Recently, bulk MoS2 crystals stacked by 1T'-MoS2 monolayers have been synthesized successfully, but little is known about their stacking sequences and topological properties. Based on first-principles calculations and symmetry-based indicator theory, we discovered that three predicted bulk structures of MoS2 (named 2M-, 1T'- and β-MoS2) stacked by 1T' monolayers are topological insulators and nodal line semimetals with and without spin-orbit coupling. Their stacking stability, electronic structure and the topology origin were systematically investigated. Further research proves that in the absence of SOC the open- and closed-type nodal lines can coexist in the momentum space of 2M-MoS2, which also possesses drumhead-like surface state. Moreover, we predicted a pressure-induced Lifshitz transition at about 1.3 GPa in 2M-MoS2. Our findings greatly enrich the topological phases of MoS2 and probably bring MoS2 to the rapidly growing family of layered topological semimetals.