Table 1: Structure, electronic and magnetic properties of MX2s.

From: Spin-orbital effects in metal-dichalcogenide semiconducting monolayers

MX2Monolayer
structure
a (Å)EC (eV)Eg (eV)μ (μB)Experimental
Eg(eV)
SRUPFRUPSRUPFRUP
ScO2H3.2221.431.5211.5211.001.00
ScS2H3.7916.180.7210.7220.970.97
ScSe2H3.9514.290.4560.4540.840.82
CrO2H2.6324.480.3810.379NMNM
CrS2H3.0519.390.9290.891NMNM
CrSe2H3.2217.150.7560.704NMNM
CrTe2H3.4814.570.534MetalNM1.59
MnO2T2.9624.001.2301.2242.982.97
NiO2T2.8619.041.2651.264NMNM
NiS2T3.3315.640.5610.517NMNM
NiSe2T3.5114.040.094MetalNMNM
MoO2H2.8425.770.8980.894NMNM
MoS2H3.2021.111.7061.551NMNM1.9078, 1.8953
MoSe2H3.3318.871.4381.331NMNM1.5554
MoTe2H3.5516.361.1160.979NMNM1.1055, 1.0856
WO2H2.8325.301.3491.340NMNM
WS2H3.1920.231.7711.440NMNM1.957, 2.058,59
WSe2H3.3317.761.5351.159NMNM1.6559, FET17
  1. For every compound the table includes: the energetically more stable configuration (trigonal prismatic -H- or octahedral -T-), lattice parameter (a), cohesive energy (EC), energy band gap (Eg), and magnetization (μ). The SRUP columns correspond to the Eg and μ when the spin orbit interaction is not included. Egs and μs are calculated and reported using the spin orbit inclusion (FRUP calculations). Materials that behave as semiconductors with SRUP and turn to metals with FRUP are bolded. Available references to the experimental Egs are included in the last column.