The electronic and transport properties of MoS2 combined with thiol-based molecules: A first principles study

Abstract

Using first-principles calculations, we investigate the electronic and transport properties of MoS2 combined with thiol-based molecules. The calculated results indicate alkane thiol molecule with anchor group NH2 is more likely to be captured by S vacancy. Charges transfer from the molecule to MoS2, leading the Fermi level of MoS2 closes to its conduction band. The defect states vanish in the repaired MoS2, nevertheless, the unexpected extra flat bands dominated by the molecular states arise. Electron transmission spectrums calculations show that the thiol-based molecules can significantly degrade the transmission ability of MoS2.