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

• Published in: Applied surface science Vol. 364; pp. 181 - 189
• Main Authors: Ma, Dongwei, Ju, Weiwei, Li, Tingxian, Zhang, Xiwei, He, Chaozheng, Ma, Benyuan, Tang, Yanan, Lu, Zhansheng, Yang, Zongxian
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 28.02.2016
• Subjects: Cobalt; Doping; Electronic structure; First-principles calculation; Gold; Magnetic properties; Molybdenum disulfide; Monolayers; MoS2; O2 adsorption; Substitutional doping; Surface chemistry; Transition metal; Substitutional doping; First-principles calculation; Transition metal; O2 adsorption; MoS2
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2015.12.142

TM doping can significantly modify the electronic and magnetic properties of MoS2 monolayer sheets and their chemical activity toward the O2 molecule, which may provide a route to extend their applications in the fields of nanospintronics, gas sensing and catalysis. •The properties of the TM-doped MoS2 monolayer sheets were theoretically studied.•TM doping introduces spin magnetic moments into MoS2 monolayer sheets.•The electronic properties of MoS2 monolayer sheets are modulated by TM doping.•TM doping notably enhances the chemical activity of MoS2 monolayer sheets toward O2. 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 2.00μB, 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 O2. 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 O2. The adsorption of O2 can in turn modify the electronic structures and magnetic properties of TM-MoS2.