Van der waals heterostructures of mos₂and janus mosse monolayers on graphitic boron-carbon-nitride (bc ₃, c ₃n, c₃n₄and c₄n₃) nanosheets: A first-principles study

In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS2/BC 3, MoS2/C3 N4, MoS2/, MoS2 C4 N3 and those using Janus MoSSe instead of MoS2 by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by a quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS2/C 3 N and MoS2 C4 N3 bilayer HTs display metallic behavior as a consequence of the transfer of charge carriers between two constituent layers. In addition, it is found that in the MoSSe/C 3 N bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms face the C 3 N layer, and the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic C4N3 is shown to form a magnetic half-metallic trilayer HT with MoS2 independent of the stacking sequence, i.e. whether it is sandwiched or a two C4N3 layer encapsulate MoS2 layer. We further analyze the trilayer HTs in which MoS2 is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of C4N3/MoS2/BC 3 and C4N3/MoS2/ C4N3exhibit half-metallic characteristics, C4N3/MoS2/C 3N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over a van der Waals-type interaction, which significantly changes the electronic nature of the constituent layers.