Tuning Structural, Electronic, and Magnetic Properties of C Sites Vacancy Defects in Graphene/MoS₂ van der Waals Heterostructure Materials: A First-Principles Study

Table 1

Fermi energy level (E_f), Fermi energy level shift towards conduction band (E_s), the energy gap between the bottom of the conduction band and top of the valence band (E_g), the total value of magnetism (M), and binding energy (E_b) of HS-G/MoS₂ and C sites vacancy defects in HS-G/MoS₂ materials.

HS-G/MoS2 and C sites vacancy defects in HS-G/MoS2 materials	Ef (eV)	Es (eV)	Eg (eV)	M (µB/cell)	Eb (eV)
HS-G/MoS2	0.32	—	—	0.00	0.25
R-1C vacancy defects in HS-G/MoS2	0.52	0.20	0.15	−0.75	0.24
L-1C vacancy defects in HS-G/MoS2	0.53	0.21	0.13	−0.75	0.24
C-1C vacancy defects in HS-G/MoS2	0.54	0.22	0.14	−0.12	0.24
2C vacancy defects in HS-G/MoS2	0.56	0.24	0.37	+0.39	0.23