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Atomistic simulation of doping by adatoms in monolayer MoS2 | | Jiwon Chang
; Stefano Larentis
; Emanuel Tutuc
; Leonard F. Register
; Sanjay K. Banerjee
; | | Date: |
30 May 2013 | | Abstract: | Using an ab initio density functional theory (DFT) based electronic structure
method, we study the effects of adatom on the electronic properties of
monolayers of the transition metal dichalcogenide (TMD) Molybdenum-disulfide
(MoS2). We consider the 1st (Li, Na, and 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 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 favored structure, we
consider the emergence of adatom-induced electronic states including any donor
and acceptor states. | | Source: | arXiv, 1305.7162 | | Services: | Forum | Review | PDF | Favorites | |
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