Adsorption of Water Molecule in Graphene/MoS₂ Heterostructure with Vacancy Defects in Mo Sites

Figure 3

(a) Band structure of system-I, (b) DOS of up-spin and down-spin states of electrons in the orbitals of C Mo, S O, and H atoms of system-I, (c) PDOS of total up-spin and total down-spin states of electrons in the orbitals of C Mo, S O, and H atoms of system-I, (d) PDOS of individual up-spin and down-spin states of electrons in the orbitals of C Mo, S O, and H atoms of system-I. In all DOS and PDOS, the horizontal dot line separates spin states and the vertical dot line separates the electronic bands, and also in band plot, the horizontal dot line represents the Fermi energy level; insets in DOS and PDOS represent the spin states within a large energy range along x-axis.

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(b)

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(d)