Journal
RSC ADVANCES
Volume 10, Issue 48, Pages 28725-28730Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ra04833j
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Funding
- Natural Science Foundation of Hunan Province [2019JJ50795]
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The performance of MoS(2)based devices is closely related to the quality and defect morphology of the monolayer MoS(2)deposited on metal. First-principles calculations were performed to investigate the vacancy effects of Au-mMoS(2)contact. Four possible S-vacancy and a Mo-vacancy were considered in our calculations. Energetic studies show that S-vacancies are easier to form than Mo-vacancy in Au-mMoS(2)contact, while S-vacancy (hollow site at interface, V-S4) has the lowest formation energy under Mo-rich environments. Electron and charge redistribution analysis of defective Au-mMoS(2)contact indicate that the lower contact resistance and higher electron injection efficiency of defective Au-MoS(2)contact than perfect ones. Notably, the S-vacancy at top layer showed better electronic performance than that at bottom layer of monolayer MoS(2)in the contact. High quality n-type Au-mMoS(2)contact can therefore be expected through defect engineering.
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