Atomistic simulation of the electronic states of adatoms in monolayer MoS2

Abstract

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.

Accepted for publication in Applied Physics Letters

References in corpus (6)

• High Performance Single Layered WSe2 p-FETs with Chemically Doped Contacts
• Integrated Circuits Based on Bilayer MoS2 Transistors
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Field-effect transistors and intrinsic mobility in ultra-thin MoSe2 layers
• Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors
• MoS2 Dual-Gate MOSFET with Atomic-Layer-Deposited Al2O3 as Top-Gate Dielectric

Cited by in corpus (1)

• Giant spin-orbit splitting of point defect states in monolayer WS${}_2$