Tunable Electronic Properties of MoS2/SiC Heterostructures: A First-Principles Study

Using first-principle calculations based on density functional theory, we have systematically investigated the structural and electronic properties of hybrid systems composed of monolayer MoS2 and SiC. The systems include a MoS2/SiC superlattice, MoS2-SiC hetero-bilayer, and a hetero-trilayer. Among all the superlattices and hetero-bilayers considered, the AA-2 type (Mo atoms are aligned on top of C atoms, S atoms are aligned on top of Si atoms) with type-II band alignment is the most stable model. Strain-induced tunable bandgaps were found in MoS2/SiC hetero-bilayer systems. In addition, the tunable bandgap could also be realized by constructing a hetero-trilayer structure. The tunable band structures make MoS2/SiC hybrid systems promising candidates for future optoelectronic devices.