Nature of Valance Band Splitting on Multilayer MoS2

Understanding the origin of splitting of valance band is important since it governs the unique spin and valley physics in few-layer MoS2. With first principle methods, we explore the effects of spin-orbit coupling and layer's coupling on few-layer MoS2. It is found that intra-layer spin-orbit coupling has a major contribution to the splitting of valance band at K. In double-layer MoS2, the layer's coupling results in the widening of energy gap of splitted states induced by intra-layer spin-orbit coupling. The valance band splitting of bulk MoS_2 in K can follow this model. We also find the effect of inter-layer spin-orbit coupling in triple-layer MoS2. In addition, the inter-layer spin-orbit coupling is found to become to be stronger under the pressure and results in the decrease of main energy gap in the splitting valance bands at K.

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