Atomistic simulation of the electronic states of adatoms in monolayer MoS2

Jiwon Chang, Stefano Larentis, Emanuel Tutuc, Leonard F. Register, Sanjay K. Banerjee

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)


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 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 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.

Original languageEnglish
Article number141603
JournalApplied Physics Letters
Issue number14
Publication statusPublished - 2014 Apr 7

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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