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

摘要

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. (C) 2016 Elsevier B.V. All rights reserved.