First-principles investigations of transition-metal doped bilayer WS<sub>2</sub>

Yang, Yi; Fan, Xiaoli; Pan, Rui; Guo, Wen-Jun

doi:10.1039/c6cp00701e

Cited by 22 publications

(14 citation statements)

References 60 publications

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“…TM doping in other TMDs has also been investigated (Table ) . First‐principles calculations carried out by Yang et al showed that doping of 3 d TM atoms from Sc to Cr results in nonmagnetic states, while Mn, Fe, Co, Ni, Cu, and Zn doping can induce magnetism in WS 2 monolayer.…”

Section: Spin Generationmentioning

confidence: 99%

“…Furthermore, the magnetic properties of these doped WS 2 can be tuned by an external strain. The same group also investigated TM (Mn, Fe, Co, Ni) doping of bilayer WS 2 and found Mn‐, Fe‐, and Co‐doped bilayer WS 2 magnetic, irrespective of the stacking sequence, but Ni‐doped bilayer WS 2 is nonmagnetic . Based on DFT calculations, Manchanda and Skomski found that addition of V into WSe 2 leads to a transition from a nonmagnetic semiconductor to a metallic ferromagnet, with a FM moment of about 1.0 μ B per V atom.…”

Section: Spin Generationmentioning

confidence: 99%

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Prospects of spintronics based on 2D materials

Feng

Shen

Yang

et al. 2017

WIREs Comput Mol Sci

197

135

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Spintronics holds the promise for future information technologies. Devices based on manipulation of spin are most likely to replace the current silicon complementary metal‐oxide semiconductor devices that are based on manipulation of charge. The challenge is to identify or design materials that can be used to generate, detect, and manipulate spin. Since the successful isolation of graphene and other two‐dimensional (2D) materials, there has been a strong focus on spintronics based on 2D materials due to their attractive properties, and much progress has been made, both theoretically and experimentally. Here, we summarize recent developments in spintronics based on 2D materials. We focus mainly on materials of truly 2D nature, that is, atomic crystal layers such as graphene, phosphorene, monolayer transition metal dichalcogenides, and others, but also highlight current research foci in heterostructures or interfaces. In particular, we emphasize roles played by computation based on first‐principles methods which has contributed significantly in the designs of spintronic materials and devices. We also highlight challenges and suggest possible directions for further studies. WIREs Comput Mol Sci 2017, 7:e1313. doi: 10.1002/wcms.1313 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

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Section: Spin Generationmentioning

confidence: 99%

Section: Spin Generationmentioning

confidence: 99%

Prospects of spintronics based on 2D materials

Feng

Shen

Yang

et al. 2017

WIREs Comput Mol Sci

197

135

View full text Add to dashboard Cite

show abstract

“…Additionally, the 2D materials can withstand large strains before rupture and even be stretched beyond the inherent limit of 10% owing to their strong plastic deformation ability as demonstrated on monolayer MoS 2 [33, 34]. Thus, strain engineering has been widely used to tune the properties of 2D materials and enhance the relevant performance in the related applications [11, 17, 33–39]. According to Yang et al’s study, nanoscale local strain modifies the optical band gap and changes the electronic and magnetic properties of monolayer ReSe 2 [38].…”

Section: Introductionmentioning

confidence: 99%

Electronic and Magnetic Properties of Defected Monolayer WSe2 with Vacancies

et al. 2019

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By adopting the first-principle methods based on the density functional theory, we studied the structural, electronic, and magnetic properties of defected monolayer WSe 2 with vacancies and the influences of external strain on the defected configurations. Our calculations show that the two W atom vacancies (V W2 ) and one W atom and its nearby three pairs of Se atom vacancies (V WSe6 ) both induce magnetism into monolayer WSe 2 with magnetic moments of 2 and 6 μ B , respectively. The magnetic moments are mainly contributed by the atoms around the vacancies. Particularly, monolayer WSe 2 with V W2 is half-metallic. Additionally, one Se and one W atom vacancies (V Se , V W ), two Se atom vacancies (V Se-Se ), and one W atom and the nearby three Se atoms on the same layer vacancy (V WSe3 )-doped monolayer WSe 2 remain as non-magnetic semiconducting. But the impure electronic states attributed from the W d and Se p orbitals around the vacancies locate around the Fermi level and narrow down the energy gaps. Meanwhile, our calculations indicate that the tensile strain of 0~7% not only manipulates the electronic properties of defected monolayer WSe 2 with vacancies by narrowing down their energy gaps, but also controls the magnetic moments of V W -, V W2 -, and V WSe6 -doped monolayer WSe 2 .

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“…17 Wang et al demonstrated that an Ni-doped MoS 2 catalyst shows excellent HER activity compared to pure MoS 2 . 18 More interestingly, the current research in this area is focused on using transition metals (Fe, Co, Ni, Cu, Cr, and Zn) doped with boride, 10 phosphide, 19 carbide, 20 and chalcogenide (S and Se), such as MoS 2 , WS 2 , and FeS 2 , [21][22][23][24] which have been found to be highly efficient catalysts for the HER. However, their preparation requires a gas chamber, costly and harmful chemicals, and very careful handling, thus prompting researchers to nd cheaper alternatives.…”

Section: Introductionmentioning

confidence: 99%