期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 124, 期 28, 页码 15076-15084出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c04203
关键词
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资金
- F.R.S.-FNRS through the TOREADOR project [T.0051.18]
- Federation Wallonie-Bruxelles through the Action de Recherche Concertee (ARC) on 3D nanoarchitecturing of 2D crystals [16/21-077]
- European Union [696656, 785219]
- EU H2020 Quantum Technology Flagship project ASTERIQS [820394]
- F.R.S.-FNRS [2.4.617.07.F, 2.5020.11]
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 sp(3)d(5) 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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