First-principles study of C & Mo sites vacancy defects in water adsorbed (HS) Graphene/MoS 2 materials

We studied structure, electronic & magnetic properties C & Mo sites vacancy defects in
water adsorbed G/MoS 2 heterostructure (w ad -(HS)G/MoS 2 ) materials using first-
principles calculations. By structural analysis, we found that C & Mo atoms vacancy
defects in w ad -(HS)G/MoS 2 are stable materials, also stability and compactness of these
materials decreased with increase in their defects concentrations. From band structure
calculations, Mo sites vacancy defects materials have metallic nature, which is due to
the formation of n-type Schottky contact. But, C sites vacancy defects in w ad -
(HS)G/MoS 2 have certain band gaps which means, band structures resembles with
nature of semiconductor. To tune the magnetic properties, DOS & PDOS analysis was
done & found that both C & Mo vacancy defects materials have magnetic properties. In
all structures, high contributions of magnetic properties was given by 2p orbital of C
atoms, 3p orbital of S atoms and 4d orbital of Mo atoms.