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

24th Condensed Matter Days National Conference

Lamichhane, S.^1 ; Lage, P.^1 ; Khatri, G.B.^1 ; Pantha, N.^1 ; Adhikari, N.P.^1 ; Sanyal, B.^2

Central Department of Physics, Tribhuvan University, Kathmandu, Nepal^1

Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, Sweden^2

关键词: Adsorption energies;    Density of state;    Electronic band structure;    First-principles calculation;    First-principles study;    Geometrical structure;    Halogen molecules;    Heterosystems;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012011/pdf
DOI  :  10.1088/1742-6596/765/1/012011

来源: IOP

【 摘 要 】

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-MoS2bilayer heterosystem, F2, Cl2, Br2and I2molecules on hetero-system within the DFT- D2level 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.