Electronic properties of MoS₂ on monolayer, bilayer and bulk SiC: A density functional theory study

The structure and electronic properties of MoS₂ and SiC (single-layer SiC, double layer SiC, C-terminated SiC and Si-terminated SiC) composites were investigated by using density functional theory calculations. The calculation results show that the electronic properties of MoS₂ are modified at different levels by combining with different thickness of SiC. The heterostructures (MoS₂/C-terminated SiC and MoS₂/Si-terminated SiC) possess larger binding energies than MoS₂/single-layer SiC and MoS₂/bilayer SiC, suggesting the higher stability for MoS₂/C-terminated SiC and MoS₂/Si-terminated SiC composites. It is found that charge transfer is from SiC to MoS₂ in these heterostructures. MoS₂/single-layer SiC, MoS₂/double-layer SiC and MoS₂/C-terminated SiC are semiconductors, whereas MoS₂/Si-terminated SiC has no gap.