  Using an ab initio density functional theory (DFT) based electronic structure
method, we study the effects of adatoms on the electronic properties of
monolayer transition metal dichalcogenide (TMD) 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.
