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

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.
Authors:
; ; ; ;  [1]
  1. Microelectronics Research Center, The University of Texas at Austin, Austin, Texas 78758 (United States)
Publication Date:
OSTI Identifier:
22261587
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; BONDING; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MOLYBDENUM SULFIDES; SURFACES; TRANSITION ELEMENTS