Jiwon Chang, Stefano Larentis, Emanuel Tutuc, Leonard F. Register, Sanjay K. Banerjee
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.
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http://arxiv.org/abs/1305.7162
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