Spin–Orbit Effects in MoS2 Nanotubes,The Journal of Physical Chemistry C

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Spin–Orbit Effects in MoS2 Nanotubes
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-04-17 , DOI: 10.1021/acs.jpcc.0c00929
Marko Milivojević ₁ , Saša Dmitrović ₁ , Milan Damnjanović ₁ , Tatjana Vuković ₁

Affiliation

Effects of intrinsic spin–orbit coupling in MoS₂ nanotubes are studied for the first time. To this end, the double group formalism is applied, yielding model-independent information on band/spin splitting and possible spin orientation. Next, full symmetry-based density functional tight-binding calculations are performed in order to gain detailed insight into the curvature impact on the magnitude of the allowed spin–orbit effects. Large splitting in the vicinity of Γ point occurs regardless of tube chirality. On the other hand, at the position of the direct gap in armchair tubes, band splitting of the valence bands is smaller than the splitting reported in the monolayer. Thus, in contrast to the carbon analogues, in MoS₂ nanotubes, the curvature may decrease or increase the splitting. To enlighten these effects, detailed orbital contribution of atomic orbitals is studied.

中文翻译：

MoS ₂纳米管中的自旋轨道效应

首次研究了MoS ₂纳米管中固有自旋-轨道耦合的影响。为此，应用了双组形式主义，产生了与带/自旋分裂和可能的自旋方向有关的与模型无关的信息。接下来，进行完全基于对称性的密度泛函紧束缚计算，以深入了解曲率对所允许的自旋轨道效应大小的影响。无论管的手性如何，都会在Γ点附近发生大的分裂。另一方面，在扶手椅管中直接间隙的位置，价带的带分裂小于单层报道的分裂。因此，与碳类似物相反，在MoS _2中纳米管的曲率可能会减少或增加分裂。为了启发这些影响，研究了原子轨道的详细轨道贡献。

更新日期：2020-04-17

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