Electric and Optical Behaviors of SiC(GeC)/MoS2 Heterostructures: A First Principles Study†

Hybrid structures have attracted a great deal of attention because of their excellent properties,
which can open up a way we could not foresee in materials science and device physics. Here,
we investigate the electric and optical behaviors of SiC(GeC)/ MoS2 heterostructures, using first
principle calculations based on density functional theory. The non􀀀covalent bond exists between
the junctions due to the weak orbital coupling. Both junctions have optically active band gaps,
smaller than SiC or GeC and MoS2 layers, which result in the enhanced optical adsorption under
visible􀀀light irradiation. A small number of electron transfer from SiC/GeC to MoS2 causing its
n􀀀doped. Furthermore, the charge density states of the valence band maximum and conduction
band minimum are localized at the different sides, thus the electron􀀀holes pairs are spatially
separated. Our results provide a potential scheme for the photovoltaic materials.