Electronic and Transport Properties in Defective MoS2: Impact of Sulfur Vacancies
(2020) The Journal of Physical Chemistry C — Vol. 124, n° 28, p. 15076-15084 (2020)
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- Authors
Gali, Sai Manoj 
Beljonne, David
- Abstract
- Crystal impurities, such as atomic vacancies, are known to modulate the charge transport characteristics of two-dimensional (2D) materials. Here, we apply a first-principles-enriched tight-binding modelling approach to assess the influence of sulfur vacancies on the electronic structure and quantum transport characteristics of MoS2 monolayers. To this end, an sp3d5 orthogonal tight-binding (oTB) model of the pristine and defective MoS2 monolayer is mapped with electronic structure calculations performed at the density functional theory level and subsequently used in the real-space Kubo−Greenwood (KG) scheme for charge transport simulations. The calculated charge carrier mobility is found to be sensitive to both the density and spatial arrangement of vacancies. Our oTB/KG simulations predict a drop of mobility by two orders of magnitude when the vacancy concentration is increased from 0.1 to 3%, in excellent agreement with experimental results. The simulation of realistic samples (including specific types of defects) pave a new route toward the accurate understanding and the possible prediction of 2D materials for nanoelectronic devices.
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Citations
Gali, S. M., Pershin, A., Lherbier, A., Charlier, J.-C., & Beljonne, D. (2020). Electronic and Transport Properties in Defective MoS2: Impact of Sulfur Vacancies. The Journal of Physical Chemistry C, 124(28), 15076-15084. https://doi.org/10.1021/acs.jpcc.0c04203 (Original work published 2020)