论文标题

中间层相互作用对过渡金属二分法中价分裂的强大影响

Strong Effects of Interlayer Interaction on Valence-Band Splitting in Transition Metal Dichalcogenides

论文作者

Benson, Garrett, Costa, Viviane Zurdo, Border, Neal, Yumigeta, Kentaro, Blei, Mark, Tongay, Sefaattin, Watanabe, K., Taniguchi, T., Ichimura, Andrew, KC, Santosh, Salavati-fard, Taha, Wang, Bin, Newaz, Akm

论文摘要

了解过渡金属二分法(TMD)中价带最大值(VBM)分裂的起源很重要,因为它控制了单层和多层TMD的独特自旋和山谷物理学。在这项工作中,我们介绍了对VBM拆分($δ$)的系统研究原子上的MOS $ _2 $和ws $ _2 $,通过使用光电流光谱法改变温度和层数,并通过使用光电流光谱。我们发现,单层MOS $ _2 $和WS $ _2 $中的VBM分裂在很大程度上取决于温度,这与自旋轨道耦合仅确定单层TMD中的VBM分裂相矛盾。我们还发现,VBM分裂的变化率相对于温度($ M = \ frac {\partialδ} {\ partial t} $)是单层的最高(-0.14 meV/k,MOS $ _2 $),速率下降的速度会降低,并且随着层数的增加($ m〜0 $ mev/k for Mos $ mos $ sos $ ________________2)。我们使用伯特钙板方程(GW-BSE)计算进行了密度功能理论(DFT)和GW,以确定具有不同层间间隔的双层MOS $ _2 $的电子带结构和光吸收。我们的模拟与实验观察结果一致,并证明原子薄单层和多层TMD中VBM分裂的温度依赖性源自相邻层之间的层间偶联强度的变化。通过研究两种不同类型的TMD和许多不同的层厚度,我们还证明了VBM分裂还取决于层的数量和过渡金属的类型。我们的研究将有助于了解旋转轨道耦合和层间相互作用在确定量子材料中的VBM分裂中的作用,并根据自旋轨道相互作用开发下一代设备。

Understanding the origin of valence band maxima (VBM) splitting in transition metal dichalcogenides (TMDs) is important because it governs the unique spin and valley physics in monolayer and multilayer TMDs. In this work, we present our systematic study of VBM splitting ($Δ$) in atomically thin MoS$_2$ and WS$_2$ by employing photocurrent spectroscopy as we change the temperature and the layer numbers. We found that VBM splitting in monolayer MoS$_2$ and WS$_2$ depends strongly on temperature, which contradicts the theory that spin-orbit coupling solely determines the VBM splitting in monolayer TMDs. We also found that the rate of change of VBM splitting with respect to temperature ($m=\frac{\partialΔ}{\partial T}$) is the highest for monolayer (-0.14 meV/K for MoS$_2$) and the rate decreases as the layer number increases ($m ~ 0$ meV/K for 5 layers MoS$_2$). We performed density functional theory (DFT) and the GW with Bethe-Salpeter Equation (GW-BSE) calculations to determine the electronic band structure and optical absorption for a bilayer MoS$_2$ with different interlayer separations. Our simulations agree with the experimental observations and demonstrate that the temperature dependence of VBM splitting in atomically thin monolayer and multilayer TMDs originates from the changes in the interlayer coupling strength between the neighboring layers. By studying two different types of TMDs and many different layer thicknesses, we also demonstrate that VBM splitting also depends on the layer numbers and type of transition metals. Our study will help understand the role spin-orbit coupling and interlayer interaction play in determining the VBM splitting in quantum materials and develop next-generation devices based on spin-orbit interactions.

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