Atomistic simulation of the electronic states of adatoms in monolayer MoS{sub 2}

Journal Article · Mon Apr 07 00:00:00 EDT 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4870767· OSTI ID:22261587

Chang, Jiwon; Larentis, Stefano; Tutuc, Emanuel; Register, Leonard F.; Banerjee, Sanjay K. ^[1]

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1. Microelectronics Research Center, The University of Texas at Austin, Austin, Texas 78758 (United States)

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 (MoS{sub 2}). 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 MoS{sub 2} are examined as starting points to search for the most energetically stable configuration for each adatom-monolayer MoS{sub 2} 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.

• OSTI ID: 22261587
• Journal Information: Applied Physics Letters, Vol. 104, Issue 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BONDING
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
MOLYBDENUM SULFIDES
SURFACES
TRANSITION ELEMENTS