TY - JOUR
T1 - Atomistic simulation of the electronic states of adatoms in monolayer MoS2
AU - Chang, Jiwon
AU - Larentis, Stefano
AU - Tutuc, Emanuel
AU - Register, Leonard F.
AU - Banerjee, Sanjay K.
PY - 2014/4/7
Y1 - 2014/4/7
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4870767
DO - 10.1063/1.4870767
M3 - Article
AN - SCOPUS:84898986166
SN - 0003-6951
VL - 104
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 14
M1 - 141603
ER -