Journal
APPLIED PHYSICS LETTERS
Volume 104, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4870767
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Funding
- Nanoelectronics Research Initiative
- Intel
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Using an ab initio density functional theory based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide Molybdenum-disulfide (MoS2). We consider the 1st (Li, Na, K) and 7th (F, Cl, Br) column atoms and metals (Sc, Ti, Ta, Mo, Pd, Pt, Ag, Au). Three high symmetry sites for the adatom on the surface of monolayer MoS2 are examined as starting points to search for the most energetically stable configuration for each adatom-monolayer MoS2 system, as well as the type of associated bonding. For the most stable adatom positions, we characterize the emergence of adatom-induced electronic states including any dopant states. (C) 2014 AIP Publishing LLC.
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