Modulating electronic, magnetic and chemical properties of MoS2 monolayer sheets by substitutional doping with transition metals

Based on first-principles calculations, the effects of substitutional doping with transition-metal (TM) atoms (Co, Ni, Ru, Rh, Pd, Ir, Pt and Au) were investigated on the electronic structure, magnetic property and chemical activity of the molybdenum disulfide (MoS2) monolayer sheet. It is found that all the considered TM atoms are strongly bonded to the sulfur defects. The magnetic properties of MoS2 monolayer sheets can be modulated by embedding TM atoms. The introduced spin magnetic moments are 1.00, 1.00, 1.00, 0.99, and 2.00 mu(B), respectively, for Ir, Rh, Co, Au and Ru doping. The electronic properties of MoS2 monolayer sheets are also significantly changed due to the induced impurity states in the band gap. The chemical activity of the TM-doped MoS2 monolayer sheet (TM-MoS2) is significantly enhanced compared with the undoped sheet. Most TM-MoS2 can strongly adsorb and thus effectively activate the adsorbed O-2. It is proposed that the partially occupied d orbitals of the doped TM atoms localized in the vicinity of the Fermi level play a crucial role in adsorbing and activating the adsorbed O-2. The adsorption of O-2 can in turn modify the electronic structures and magnetic properties of TM-MoS2. (C) 2015 Elsevier B.V. All rights reserved.