Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2

• Published in: Materials & design Vol. 121; pp. 77 - 84
• Main Authors: Wang, Yiren, Tseng, Li-Ting, Murmu, Peter P., Bao, Nina, Kennedy, John, Ionesc, Mihail, Ding, Jun, Suzuki, Kiyonori, Li, Sean, Yi, Jiabao
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 05.05.2017
• Subjects: 2D materials; Defect engineering; Ferromagnetism; First principle calculations; Defect engineering; Ferromagnetism; First principle calculations; 2D materials
• ISSN: 0264-1275; 1873-4197
• DOI: 10.1016/j.matdes.2017.02.037

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. [Display omitted] •First-principles calculations are performed in series of TM doped MoS2 in monolayer and bulk structures;•Both defects and defect complexes are considered using defects engineering;•Formation energies show the preferable sites of dopants and possible ferromagnetism can be obtained in TM doped MoS2;•Experimental results show clear ferromagnetism in TM doped systems, confirming the computational results.