Journal
PHYSICAL REVIEW B
Volume 88, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.075420
Keywords
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Funding
- Science Foundation of Ireland [07/IN.1/I945]
- CRANN
- King Abdullah University of Science and Technology (ACRAB project)
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Density functional theory is used to systematically study the electronic properties of doped MoS2 monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional dopants at the Mo site, Nb is identified as suitable p-type dopant, while Re is the donor with the lowest activation energy. When dopants are simply adsorbed on a monolayer we find that alkali metals shift the Fermi energy into the MoS2 conduction band, making the system n type. Finally, the adsorption of charged molecules is considered, mimicking an ionic liquid environment. We find that molecules adsorption can lead to both n- and p-type conductivity, depending on the charge polarity of the adsorbed species.
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