Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2

Publication date: 5 May 2017
Source:Materials & Design, Volume 121
Author(s): Yiren Wang, Li-Ting Tseng, Peter P. Murmu, Nina Bao, John Kennedy, Mihail Ionesc, Jun Ding, Kiyonori Suzuki, Sean Li, Jiabao Yi
First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS2 considering the effects of defect/defect complex. It shows that pure MoS2 with both Mo and S vacancy are nonmagnetic. Mn, Fe, Co and Ni substitution in Mo site all lead to spin polarized state. Considering defect complex, the results show that (TMMo+TMMo) defect complex has the lowest formation energy at high S pressure and prefers close to each other except for (CoMo+CoMo). Experimentally, we doped Mn, Co, Ni and Fe into MoS2 single crystals. The doping leads to room temperature ferromagnetic ordering and clustering, agreeing well with the first principle calculations.

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