Strain-driven phase transition and spin polarization of Re-doped transition-metal dichalcogenides. Issue 16 (19th April 2021)

• Record Type: Journal Article
• Authors: Wang, Rui-Ning; Jin, Chen-Dong; Zhang, Hu; Lian, Ru-Qian; Shi, Xing-Qiang; Wang, Jiang-Long
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 16(2021)
• Page Start: 9962
• Page End: 9970
• Publication Date: 2021-04-19
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp00640a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Re-Doped MoX2 are suitable candidates for phase and band engineering with minute external perturbation. A feasible strain controllably drive 1H ⇔1Td transitions, but only tensile strains effectively induce magnetism within the Stoner model. Abstract : Two-dimensional transition metal dichalcogenides (TMDCs) are promising in spintronics due to their spin–orbit coupling, but their intrinsic non-magnetic properties limit their further development. Here, we focus on the energy landscapes of TMDC (MX2, M = Mo, W and X = S, Se, Te) monolayers by rhenium (Re) substitution doping under axial strains, which controllably drive 1H ↔ 1Td structural transformations. For both 1H and 1Td phases without strain, Re-doped TMDCs have an n-type character and are non-magnetic, but the tensile strain could effectively induce and modulate the magnetism. Specifically, 1H-Re0.5 Mo0.5 S2 gets a maximum magnetic moment of 0.69 μ B at a 6% uniaxial tensile strain along the armchair direction; along the zigzag direction it exhibits a significant magnetic moment (0.49 μ B ) at a 2.04% uniaxial tensile strain but then exhibits no magnetism in the range of [5.10%, 7.14%]. By contrast, for 1Td -Re0.5 Mo0.5 S2 a critical uniaxial tensile strain along the zigzag direction reaches up to ∼9.18%, and a smaller uniaxial tensile strain (∼5.10%) along the zigzag direction is needed to induce the magnetism in 1Td -Re0.5 M0.5 Te2 . The results reveal that the magnetism of Re-doped TMDCs could be effectively induced and modulated by the tensile strain, suggesting that strain engineering could have significant applications in doped TMDCs.