Effect of the Ordering of Sulfur Vacancies on the Electronic Properties of Molibdenum Disulfide Monolayers

Russian Microelectronics. 2026. Vol. 55. P. 311–315.

Bulakh S., Chibisov A., Srivastava A.

The effect of sulfur vacancies on the electronic structure of a molybdenum disulfide (MoS2) monolayer has been studied using density functional theory (DFT) methods implemented in the VASP software package. The ideal structure and systems with one and two sulfur vacancies and various options of defect localization in the MoS2 structure have been discussed. A full geometric optimization with allowance for the spin polarization and subsequent analysis of band structures have been carried out, which made it possible to determine the band gap, the transition type (direct or indirect), and the Fermi level position. It has been shown that the formation of sulfur vacancies leads to the band gap narrowing from 1.70 to 0.64 eV, the Fermi level shift, and a change in the nature of the transition. The charge density redistribution, the emergence of localized states near defects, and partial spin polarization of molybdenum atoms have been established. The results obtained confirm a key role of sulfur vacancies in the formation of the donor states and n-type conductivity, demonstrating the prospects of defect engineering for controlling the electronic and quantum properties of MoS2-based 2D semiconductors.

Keywords: band gap, molybdenum disulfide, sulfur vacancy