Abstract：
:Defect engineering is a promising route for controlling the electronic properties of monolayer transition-metal dichalcogenide (TMD) materials. Here, we demonstrate that the electronic structure of MoS2 depends sensitively on the defect charge, both its sign and magnitude. In particular, we study shallow bound states induced by charged defects using large-scale tight-binding simulations with screened defect potentials and observe qualitative changes in the orbital character of the lowest lying impurity states as function of the impurity charge. To gain further insights, we analyze the competition of impurity states originating from different valleys of the TMD band structure using effective mass theory and find that impurity state binding energies are controlled by the effective mass of the corresponding valley, but with significant deviations from hydrogenic behaviour due to unconventional screening of the defect potential.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Aghajanian M,Mostofi AA,Lischner Jdoi
10.1038/s41598-018-31941-1subject
Has Abstractpub_date
2018-09-11 00:00:00pages
13611issue
1issn
2045-2322pii
10.1038/s41598-018-31941-1journal_volume
8pub_type
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