On the nature of trapped states in an MoS₂ two-dimensional semiconductor with sulfur vacancies

ABSTRACT

Molybdenum disulfide (MoS₂) is a common two-dimensional semiconductor that has been highly studied as an emerging material for catalysis and electronics. The most common material defects in MoS₂ are sulfur vacancies. In order to reveal the nature of the trapped states induced by sulfur vacancies, we perform Density Functional Theory (DFT) combined with quantum dynamics calculations. According to our model, we find that the sulfur vacancies create trap states in the original band gap of monolayer MoS₂ that disrupt charge transmission through the monolayer. In addition, we did not find any resonance states among the shallow states in the conduction band continuum.

GRAPHICAL ABSTRACT

KEYWORDS:

• Density Functional Theory
• two-dimensional materials
• electronic structure
• charge transport

Acknowledgements

This manuscript is dedicated to Prof. Nimrod Moiseyev's 70th birthday in appreciation of him teaching us graduate courses and contributing to the ‘family’ atmosphere at the Technion theoretical chemistry groups.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Grand Technion Energy Program.