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

Table 2

The interlayer distances of (i) HS-G/MoS₂ and (ii) C sites vacancy defects in HS-G/MoS₂ materials.

	Interlayer distances of HS-G/MoS2 along x-, y-, and z-axis			Interlayer distances of C sites vacancy defects in HS-G/MoS2 materials along x-, y-, and z-axis
	C-Mo	C-US	C-DS	C-Mo				C-US				C-DS
				2C	C-1C	R-1C	L-1C	2C	C-1C	R-1C	L-1C	2C	C-1C	R-1C	L-1C
x-axis (Å)	0.29	1.88	0.89	0.30	0.29	0.29	0.29	1.89	1.87	1.88	1.88	0.90	0.89	0.89	0.89
y-axis (Å)	0.25	1.16	1.17	0.28	0.26	0.26	0.27	1.18	1.17	1.17	1.18	1.18	1.16	1.16	1.17
z-axis (Å)	5.88	4.34	7.47	5.92	5.90	5.91	5.91	4.38	4.36	4.36	4.37	7.50	7.48	7.49	7.49

Here, (C-Mo), (C-US), and (C-DS) represent distance from C atom in Graphene to Mo atom in MoS₂, distance from C atom in Graphene to upper S atom in MoS₂, and distance from C atom in Graphene to down S atom in MoS₂, respectively.