First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system

Abstract

We have performed density functional theory based first-principles calculations to study the stability, geometrical structures and electronic properties of pure 3×3 supercell of MoS2, 4×4 supercell of graphene, graphene-MoS2 bilayer heterosystem, F2, Cl2, Br2 and I2 molecules on hetero-system within the DFT- D2 level of approximations. The preferable site and adsorption energy of halogen molecules are studied. The most stable geometries are considered to study their electronic band structure, Density of states and magnetic properties with reference to individual 2D components, graphene and MoS2.