Adjusting band gap and charge transfer of organometallic complex adsorbed on MoS2monolayer using vertical electric-field: a first-principles investigation

In this paper, we propose the use of benzene (Bz) to cover the active site on top of a transition metal atom (Cr/Mn/Fe) adsorbed on the MoS2 monolayer. Stable configurations of adatom on the MoS2 surface were predicted using first-principles calculations and their electronic, magnetic properties were investigated. In addition, the influence of vertical electric field on the electronic band structures of the systems was carefully examined. Analyzing the adsorption energies of transition metals given by the PBE calculations, we found that the benzene molecule stabilized the binding of Cr and Mn on the MoS2 surface, but destabilized the Fe binding by approximately 33% of adsorption energy. The attachment of benzene caused modifications on the total magnetizations of the Cr-MoS2 and Mn-MoS2 structures. The Bz-Mn@MoS2 structure was found to exhibit half-metallicity with 100% spin polarization at the Fermi level. The influence of various degrees of vertical electric field was shown to produce a tensile stress, which altered the lattice parameters and led to band gap narrowing and dramatic shifts of the Fermi level.