Atomistic simulation of the electronic states of adatoms in monolayer MoS2

作者：Chang Jiwon^*; Larentis Stefano; Tutuc Emanuel; Register Leonard F; Banerjee Sanjay K

来源：Applied Physics Letters, 2014, 104(14): 141603.

DOI：10.1063/1.4870767

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 (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.

• 出版日期2014-4-7