Functionalization of Single-Layer MoS2 Honeycomb Structures

Based on first-principles plane-wave calculations, we studied the functionalization of the two-dimensional single-layer MoS2 structure through adatom adsorption and vacancy defect creation. Minimum-energy adsorption sites were determined for 16 different adatoms, each of which gives rise to diverse properties. Bare, single-layer MoS2, which is normally a nonmagnetic, direct-band-gap semiconductor, attains a net magnetic moment upon adsorption of specific transition-metal atoms, as well as silicon and germanium atoms. The localized donor and acceptor states in the band gap expand the utilization of MoS2 in nanoelectronics and spintronics. Specific adatoms, such as C and 0, attain significant excess charge upon adsorption onto single-layer MoS2, which might be useful for tribological applications. Each MoS2 triple vacancy created in a single layer of MoS2 gives rise to a net magnetic moment, whereas other vacancy defects related to Mo and S atoms do not influence the nonmagnetic ground state. The present results are also relevant for the surface of graphitic MoS2.