Superior Electronic Structure in Two-Dimensional MnPSe 3 /MoS2 van der Waals Heterostructures

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.

Antiferromagnet–Semiconductor Van Der Waals Heterostructures: Interlayer Interplay of Exciton with Magnetic Ordering

“…We used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) functional in density functional theory 38 , the DFT-D2 method to take van der Waals force into account 39 , and a 16×16×1 k-point mesh and vacuum space greater than 20 Å between bilayer systems of TMD and MnPSe3 for the calculation of the selfconsistent electron density and the structure relaxation. We optimised the atomic positions in the unit cell with the convergence criterion 10 −2 eV/Å for the inter-atomic forces starting from the stacking structure concluded as the most stable one in the literature 40…”

Layered Trichalcogenidophosphate: A New Catalyst Family for Water Splitting

“…Mi and co-workers recently explored the electronic structure of MnPSe 3 -based 2D van der Waals heterostructures using DFT calculations. In the case of the MnPSe 3 /MoS 2 heterostructure [ 56 ], different stacking patterns of single-layered MnPSe 3 and MoS 2 were studied, as presented in Fig. 3 a.…”

“…b Total and partial DOS of V1, V2, and V4 configurations. Fermi level is indicated by the vertical shadow line and set to zero [ 56 ]. Reproduced with permission.…”

Electronic, magnetic and optical properties of MnPX3 (X = S, Se) monolayers with and without chalcogen defects: a first-principles study

“…[24] The magnetic behaviour and valley polarisation of 2D MnPX 3 monolayers can be controlled by transition metal substitutions and electronic coupling via heterostructures, resulting in FM, half-metallic and bipolar mag-netic semiconductor. [28][29][30] These strategies offers a practical avenue for exploring novel valleytronic devices which can be fabricated from 2D MnPX 3 monolayers.…”