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Table 1 Calculated structural parameters and band gap of the bulk MoS₂ using LDA, GGA, and DFT-D2 methods

From: Dispersion-Corrected Density Functional Theory Investigations of Structural and Electronic Properties of Bulk MoS₂: Effect of Uniaxial Strain

	Lattice constant		E _g, eV	d _{M o−S}, eV
	a, Å	c/a
LDA	3.115	3.85	0.72	2.36
GGA	3.172	3.95	0.96	2.43
DFT-D2	3.176	3.85	1.22	2.41
Theory (LDA)	3.13 [29]	3.84 [29]	0.75 [29]	2.39 [29]
	3.11 [30]	-	0.72 [30]	2.37 [30]
Theory (GGA)	3.23 [29]	4.01 [29]	1.05 [29]	2.45 [29]
	3.20 [30]	-	0.85 [30]	2.42 [30]
Experiment	3.16 [18]	3.89 [18]	1.23 [6]	2.41 [18]

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