Fig. 5: Calculated band structures of mL MoS2 without and with various atomic vacancies under no charge injection.
From: Spin-states in MoS2 thin-film transistors distinguished by operando electron spin resonance
a MoS2 with no vacancy. b MoS2 with the S vacancy. c MoS2 with the S2 vacancy. d MoS2 with the MoS3 vacancy. e, f MoS2 with the MoS6 vacancy for e spin-down and f spin-up case, respectively. When the electron doping is zero, no spin density or no magnetization is calculated for the cases of S, S2, and MoS3 vacancies, as shown in Supplementary Fig. 4. These results are further confirmed by the existence of the bandgap at the Fermi level with no spin density as shown in b–d. For the MoS6 vacancy, the bandgap is closed at the Fermi level depending on the spin direction as shown in e, f, which means a semimetal state. The color legend represents the projections of the bands on the Wannier functions localized at the Mo atoms.
