Theoretical study on electronic properties of MoS2 antidot lattices

Abstract

Motivated by the state of the art method for etching hexagonal array holes in molybdenum disulfide (MoS2), the electronic properties of MoS2 antidot lattices (MoS2ALs) with zigzag edge were studied with first-principles calculations. Monolayer MoS2ALs are semiconducting and the band gaps converge to constant values as the supercell area increases, which can be attributed to the edge effect. Multilayer MoS2ALs and chemical adsorbed MoS2ALs by F atoms show metallic behavior, while the structure adsorbed with H atoms remains to be semiconducting with a tiny bandgap. Our results show that forming periodically repeating structures in MoS2 can develop a promising technique for engineering nano materials and offer new opportunities for designing MoS2-based nanoscale electronic devices and chemical sensors.