Table 1.

Comparison of DFT calculation using different functional and experimental parameters in MoS2 cell geometry optimization.

Source	Lattice Constant—a (Å)	Lattice Constant—c (Å)	Mo-S Bond Length (Å)	S-S Bond Length (Å)	Band Gap (eV)
LDA	3.136	12.052	2.381	3.110	0.74
PBE	3.168	12.616	2.407	3.128	1.102
PW91	3.180	12.690	2.411	3.126	1.023
Dickinson and Pauling, 1923 [21]	3.15	12.3			1.29
Swanson et al., 1955	3.16	12.295			1.29
Bronsema et al., 1986 [22]	3.16	12.296
Zubavichus et al., 1998 [23]			2.39	3.16