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. 2020 Nov 26;11:6021. doi: 10.1038/s41467-020-19816-4

Fig. 1. MoSe2/CrBr3 van der Waals heterostructures.

Fig. 1

a Microscope image of the sample in this work showing multi-layered CrBr3, monolayer MoSe2, and hBN encapsulation layers. b Photoluminescence spectrum from the sample under continuous-wave laser excitation at 1.946 eV and a sample temperature of 4.2 K. Neutral exciton (X) and trion (T) peaks are visible. c, d Schematics of a MoSe2/CrBr3 heterobilayer structure used in the density functional theory calculations, viewed from the side (c) and top (d), where the supercell is highlighted. Here, the experimental lattice constant of monolayer MoSe2 is applied to both layers, in order to simplify the calculations, along with setting the relative crystallographic twist angle to zero between the layers (see Supplementary Note 1). Crystal images were produced using VESTA software33. e The DFT calculated electronic band structure of the MoSe2/CrBr3 heterobilayer, projected on the host material. The global valence band maximum is localized in MoSe2 at E = 0. The green band color indicates hybridization between the two materials. The eg-orbitals have spin polarization opposite to the t2g-orbitals.