Tuning magnetic and optical properties of monolayer WSe2 by doping C, N, P, O, S, F, and Cl: First principles study

Zhang, Yilin; Zhao, Yizheng; Xu, Yongbing; He, Liang

doi:10.1016/j.ssc.2021.114233

Cited by 7 publications

(6 citation statements)

References 36 publications

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“…The optimized lattice parameters of monolayer MoSe 2 , WSe 2 are 3.32 Å. 31–33 To minimize the lattice mismatch between the stacking blocks, the supercell of new Cs 2 PbX 4 –MSe 2 heterostructures are built by 3 × 1 cubic phases Cs 2 PbCl 4 and MSe 2 , cubic phases Cs 2 PbBr 4 and MSe 2 , and cubic phases Cs 2 PbI 4 and MSe 2 , respectively, as seen in Fig. 1 (Table 1).…”

Section: Resultsmentioning

confidence: 99%

“…30 Therefore the [CsI] 0 plane of the monolayer Cs 2 PbX 4 is used to form the heterojunctions. The optimized lattice parameters of monolayer MoSe 2 , WSe 2 are 3.32 Å [31][32][33]. To minimize the lattice mismatch between the stacking blocks, the supercell of new Cs2 PbX 4 -MSe 2 heterostructures are built by 3 Â 1 cubic phases Cs 2 PbCl 4 and 5 Â ffiffiffi 3 p .…”

mentioning

confidence: 99%

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Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures

Chen

Jia

et al. 2022

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

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confidence: 99%

Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures

Chen

Jia

et al. 2022

RSC Adv.

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“…In addition, Hashemi and his group performed a new examination on doping of the 2D structure of WSe2 using 4d elements and proved magnetization using Zr, Nb, Mo, and Tc. However, they did not achieve any magnetic effect in materials doped by Y, Ru, Rh, and Pd elements 30 . Pd 2 S 4 is one of the fascinating chalcogenide structures of transition elements.…”

Section: Introductionmentioning

confidence: 90%

Effects of 3d transition metal impurities and vacancy defects on electronic and magnetic properties of pentagonal Pd2S4 : Competition between exchange splitting and crystal fields

Gholami

Golsanamlou

Soleimani

2022

Preprint

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In this paper, we first investigate the electronic properties of the two-dimensional structure of dichalcogenide Pd 2 S 4. These properties strongly depend on the crystal field splitting which can change by atomic vacancies (S and Pd vacancies). The main purpose of the present paper is to create remarkable magnetic properties in the system by adding 3d transition metal atoms where the presence of Mn, Cr, and Fe creates the exchange interaction in the system as well as change in the crystal field. The created magnetic properties strongly depend on the competition between exchange interaction and crystal field to separate the levels of d orbitals. In addition, the presence of the transition metals in the structures with S and Pd vacancy has been investigated carefully. The calculations demonstrate that we can achieve an extensive range of magnetic moment up to 3.131μ_B. The maximum one is obtained in the presence of Mn and absence of sulfur while some of the doped structures does not have magnetic moment. Our results show that Pd vacancy in the presence of Cr, Mn and Fe metals increases the magnetic property of the Pd 2 S 4 structure. The extensiveness and variety of the obtained properties can be used for different magnetic and non-magnetic applications.

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“…Other 2H-TMDs monolayer, including VS 2 [12,14], VTe 2 [12,15], MX 2 (M = Nb, Ta; X = Se, Te) [15], and MCl 2 (M = Fe, Co, and Ni) [16], also exhibit intrinsic FM order. On the contrary, pristine and undoped 2H-MX 2 (M = Mo, W; X = S, Se) [17][18][19][20] monolayers are nonmagnetic materials due to their utterly symmetric density of states for the spin-up and spin-down channels, limiting their potential applications in spintronics. Although the VSe 2 monolayer also has 1T phase (octahedral coordination), it is metallic and has higher formation energy than 2H phase (trigonal prismatic coordination) [21,22], which is not explored in this work.…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

Magnetic and phonon transport properties of two-dimensional room-temperature ferromagnet VSe2

et al. 2021

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The room-temperature intrinsic ferromagnetism of monolayer VSe 2 with a van der Waals gap provides an exciting opportunity for both the fundamental studies and future low-dimensional spintronic devices. By applying biaxial strain, the tunable electronic, magnetic, and phonon transport properties of the VSe 2 monolayer are systematically investigated via first-principle calculations. With in-plane easy magnetization axis, the VSe 2 monolayer is always a robust room-temperature ferromagnetic semiconductor in the strain range from -2 to 4%. According to the second-order perturbation theory of spin-orbital coupling, magnetic anisotropy energy is mainly contributed by the interaction between Vd xy orbital and V-d x 2 Ày 2 orbital. The Curie temperature increases significantly with increasing biaxial strain, from 303 to 469 K. In the meantime, room-temperature lattice thermal conductivity is only 0.682 Wm -1 K -1 and exhibits strong strain dependence. The weakened anharmonic three-phonon scattering rate due to the tradeoff between the number and the strength of scattering channel largely compensates for the influence of the reduced phonon group velocity, causing a monotonous increase in the lattice thermal conductivity with the strain changing. Moreover, the lattice thermal conductivity can be reduced further by limiting the size of monolayer under tensile strain, due to the enhanced size dependence of the thermal conductivity.

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Tuning magnetic and optical properties of monolayer WSe2 by doping C, N, P, O, S, F, and Cl: First principles study

Cited by 7 publications

References 36 publications

Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures

Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures

Effects of 3d transition metal impurities and vacancy defects on electronic and magnetic properties of pentagonal Pd2S4 : Competition between exchange splitting and crystal fields

Magnetic and phonon transport properties of two-dimensional room-temperature ferromagnet VSe2

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Tuning magnetic and optical properties of monolayer WSe2 by doping C, N, P, O, S, F, and Cl: First principles study

Cited by 7 publications

References 36 publications

Optoelectronic properties and interfacial interactions of two-dimensional Cs2PbX4–MSe2 (M = Mo, W) heterostructures

Optoelectronic properties and interfacial interactions of two-dimensional Cs2PbX4–MSe2 (M = Mo, W) heterostructures

Effects of 3d transition metal impurities and vacancy defects on electronic and magnetic properties of pentagonal Pd2S4 : Competition between exchange splitting and crystal fields

Magnetic and phonon transport properties of two-dimensional room-temperature ferromagnet VSe2

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Product

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Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures

Optoelectronic properties and interfacial interactions of two-dimensional Cs₂PbX₄–MSe₂ (M = Mo, W) heterostructures