Superior Electronic Structure in Two-Dimensional MnPSe3/MoS2 van der Waals Heterostructures

Qi Pei,Jijun Zou,Yan Song,Wenbo Mi,Xiaocha Wang

doi:10.1038/s41598-017-10145-z

Qi Pei, Jijun Zou + Show 3 more

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https://doi.org/10.1038/s41598-017-10145-z

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Abstract

We explore the electronic structure of two-dimensional (2D) MnPSe3/MoS2 van der Waals (vdW) heterostructures based on density functional theory. A novel spin splitting at the valance band maximum of MnPSe3 appears in some specific stacking models due to Mn d orbital hybridization. The simultaneous spin and valley splitting can be achieved by interfacial coupling, which is attractive for manipulation of the valley and spin degrees of freedom. More importantly, due to the antiferromagnetic ordering of manganese, the opposite spin moments at K and K′ valleys can be observed by transforming configurations, which realizes the tunable spin splitting states. Our theoretical work opens up the opportunities of valley and spin related applications of MnPSe3/MoS2 vdW heterostructures and offers a practical avenue for exploring novel devices based on the spin and valley degrees of freedom.

Highlights

Over the last decades, a research upsurge on two-dimensional (2D) materials has emerged due to their remarkable properties and enormous potentials in scalable device applications[1,2,3,4]
We comprehensively investigate the electronic structure of 2D MnPSe3/MoS2 van der Waals (vdW) heterostructures with different stacking patterns by density functional theory
A spin splitting appears at the valance band maximum (VBM) of MnPSe3 in some particular stacking patterns due to the hybridization of Mn d orbital, which enriches the available degree of electron freedom

Summary

OPEN Superior Electronic Structure in

We explore the electronic structure of two-dimensional (2D) MnPSe3/MoS2 van der Waals (vdW) heterostructures based on density functional theory. Our theoretical work opens up the opportunities of valley and spin related applications of MnPSe3/MoS2 vdW heterostructures and offers a practical avenue for exploring novel devices based on the spin and valley degrees of freedom. A series of graphene-like materials have been fabricated, such as silicene[5], germanane[6, 7], phosphorene[8, 9] hexagonal boron nitride (h-BN)[10, 11], graphitic carbon nitride (g-C3N4)[12] and transition metal dichalcogenides (TMDCs)[13,14,15,16]. A spin splitting appears at the valance band maximum (VBM) of MnPSe3 in some particular stacking patterns due to the hybridization of Mn d orbital, which enriches the available degree of electron freedom. Our theoretical findings indicate the MnPSe3/MoS2 vdW heterostructures could be the potential photocatalyst

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