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Table 1 Geometrical parameters, band gaps and the static dielectric constants for bulk and multilayer MoS₂. Eg₁, Eg₂, Eg₃, and Eg₄ are the band gaps calculated by our PBE-D2 method, by our HSE06 method, by the GGA-PW91 method, and from the experimental data, respectively

From: Dependence of Electronic and Optical Properties of MoS₂ Multilayers on the Interlayer Coupling and Van Hove Singularity

	1L	2L	3L	4L	5L	6L	Bulk
a (Å)	3.19	3.19	3.19	3.19	3.19	3.19	3.19
d(Mo−S) (Å)	2.41	2.41	2.41	2.41	2.41	2.41	2.41
Eg₁ (eV)	1.64	1.17	1.08	1.03	1.01	0.99	0.93
Eg₂ (eV)	2.09	1.66	1.56	1.50	1.49	1.48	1.45
Eg₃ (eV)	1.57[22]	1.20[22]	–	–	–	–	0.89[22]
Eg₄ (eV)	1.90[4], 1.82[20]	1.60[4], 1.65[20]	1.46[4], 1.35[20]	1.41[4]	1.37[4]	1.35[4]	1.29[4], 1.23[11]
\( {\varepsilon}_1^{xx}(0) \)	15.29	15.44	15.45	15.48	15.48	15.47	15.57

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