Manipulating the magnetic moment in phosphorene by lanthanide atom doping: a first-principle study

Yuan, Ziyuan; Li, Nan

doi:10.1039/c6ra14546a

Cited by 26 publications

(10 citation statements)

References 58 publications

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“…The results are exhibited in Figure 2 . It is obvious in Figure 2 a that the direct band gap is 0.84 eV, which agrees with the results of previous researches [ 10 , 19 , 21 ]. In addition, Figure 2 b,c illustrate the strong covalent bonding between the P atoms in black phosphorene.…”

Section: Physical Model and Computational Methodssupporting

confidence: 91%

“…Among various methods for tailoring the electronic and magnetic properties of black phosphorene, substitutional doping has been proved to be one of the most effective methods [ 18 , 19 , 20 , 21 ]. Hong et al [ 22 ] focused on the doped phosphorenes with transition-metal atoms as the dopant content was 2.08% and showed the spin polarized semiconducting state was realized in black phosphorenes by substitution of Ti, Cr, and Mn atoms for specific phosphorus atom, while Jia et al [ 23 ] devoted to the similar atoms doped phosphorenes with dopant content of 1.56% and reported the doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities presented a dilute magnetic semiconducting state.…”

Section: Introductionmentioning

confidence: 99%

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The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Wang

Zhang

et al. 2019

Nanomaterials

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Recently, substitutional doping is proved to be an effective route to induce magnetism to black phosphorene for its application in spintronics. Herein, we investigate the thermodynamic stability, electronic and magnetic properties of doped black phosphorene with multi Al or Cl atoms using first-principles calculations. We find these doped phosphorenes are thermodynamically stable at 0 K and the stability first improves and then deteriorates with the number of dopant atom increasing. Corresponding to the variety of stability, the amount of electrons transferred between impurity and neighboring phosphorus atoms also first increase and then reduce. However, the band gap of Al-doped phosphorene reduces monotonically from 0.44 eV to 0.13 eV while that of Cl-doped phosphorene first decreases from 0.10 eV to 0 and then becomes flat, which is a result of the impurity levels emerging and splitting. Besides, in doped phosphorenes with an even number of impurity atoms, the antiferromagnetic order is favored by energy. Through computing the magnetic moment and spin distribution, we further confirm the antiferromagnetic order existing only in the doped phosphorenes with two and four Cl atoms. These results may provide some help for future applications of black phosphorene in spintronics.

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Section: Physical Model and Computational Methodssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Wang

Zhang

et al. 2019

Nanomaterials

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“…43,44 Therefore, the value of U = 6.0 eV is adopted to carry out the GGA+U calculations. 38 The kinetic energy cutoff of the plane-wave basis is set to 500 eV. The Brillouin zones are respectively sampled using 5 Â 5 Â 1 and 9 Â 9 Â 1 G-centered k-point grids for the relaxation and electronic properties calculations.…”

Section: Methodsmentioning

confidence: 99%

“…The underlying magnetic mechanism is similar to that of the previous study for lanthanide doped phosphorene except for the Eu-doped blue phosphorene. 38 In the Eu-doped blue phosphorene, besides the un-paired 4f electrons, the magnetism also originates from the contribution of the surrounding P atoms, producing a larger magnetic moment up to 8.0 m B .…”

Section: Charge Densities and Magnetic Propertiesmentioning

confidence: 99%

“…And the magnetic properties of the lanthanide metal atom doped black phosphorene have been systematically studied within the GGA+U method in our previous study. 38 It is demonstrated that the lanthanide doped black phosphorenes show high magnetism, which could be used as a potential dilute magnetic semiconductor. Therefore, magnetism could be effectively induced in blue phosphorene by doping with lanthanide metal atoms, and the lanthanide-doped material might have potential applications in spintronic devices.…”

Section: Introductionmentioning

confidence: 99%

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Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

2018

Phys. Chem. Chem. Phys.

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The structure, energy, electronic and magnetic properties of lanthanide (La, Ce, Pr, Nd, Pm, Eu and Gd) doped blue phosphorene are systematically investigated by using the GGA+U method. The calculated results show that the semi-metallic or dilute magnetic semiconductor characteristics can be achieved by substitutional doping of lanthanide atoms in blue phosphorene. From La- to Gd-doped blue phosphorene, the calculated spin magnetic moments are respectively 0.0, 1.0, 2.0, 3.0, 4.0, 8.0 and 7.0 μB, which are generally proportional to the number of the spin-parallel 4f electrons in dopants. The spin charge density and Bader charge analysis indicate that the magnetic moments of the lanthanide atom doped systems mainly originate from the lanthanide atoms. Specifically, the Pr-doped system has a magnetocrystalline anisotropy energy (MAE) of up to 66.68 meV with the easy axis parallel to the blue phosphorene plane, and the MAE could be enhanced to 103.51 meV by applying an electric field. The Pr-, Nd-, Pm- and Gd-doped blue phosphorenes have dilute magnetic semiconductor properties, while Ce- and Eu-doped blue phosphorenes exhibit half-metallic behavior. Interestingly, the La, Pr and Nd atom doping can all lead to an indirect-to-direct band gap transition. This study indicates that lanthanide-doped blue phosphorene could be a novel dilute magnetic semiconductor material applied in spintronics and magnetic storage devices.

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Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

Zhao

Yan

Liang

et al. 2023

Physica Status Solidi (b)

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The study of physical and chemical properties of twodimensional (2D) semiconductors has attracted remarkable scientific and technological interests. [1][2][3][4][5] Among which, transition metal dichalcogenides (TMDCs) with over 40 types of metal and chalcogen combinations, are one of the most focused families. [6] Transition metal dichalcogenides MX 2 (M = Mo, W; X = S, Se, Te) are layered semiconductors superimposed by weak van der Waals forces (vdW) with layerdependent tunability of optical bandgap from visible to near-infrared (IR) spectrum. [7,8] The strong light-matter interaction makes them prominent for photoelectric and solar materials. [9][10][11] MoS 2 and WS 2 are the two main representatives of TMDCs. Compared with MoS 2 , WS 2 is possibly more attractive due to its 20 times higher of photoluminescent efficiency, better thermal stability, larger valence band splitting, and theoretically reduced effective carrier masses. [12][13][14] However, far from the theoretical predictions, monolayer WS 2 devices show very limited carrier mobilities, photoresponse speeds, and on-off ratios. [15,16] For instance, the measured mobilities and photoresponse time of monolayer WS 2 -based field-effect transistors (FETs) are typically in the range of 1-50 cm 2 V À1 s À1 and 5-2000 ms, respectively, [17][18][19][20][21] which are far less than the predicted mobility of >500 cm 2 V À1 s À1 and photoresponse speed of <100 ns, respectively. [6,13,[22][23][24] The lowered performance may be marginal because of the deficiency of surface passivation, the main reason is commonly attributed to the defects produced in the synthesis, since trapping states at the electronic band edges in 2D WS 2 are significantly more active and especially fatal to its photoelectronic performances compared with their bulk counterparts. [25] The reported photoluminescent quantum yields of CVD-grown monolayer WS 2 are only 0.01%-6% of the mechanically exfoliated monolayer WS 2 because of the high density of vacancy defects. These defects inevitably come from the missing atoms in CVD synthesizing process due to the second law of thermodynamics. [26] However, CVD-synthesized WS 2 usually shows much larger in-plane sizes for applications compared with mechanically exfoliated samples. [27][28][29] Therefore, it is important to understand the defect effects on the electronic structures of 2D materials.Sulfur atomic vacancy defect has long been regarded as the main source of defect for its highest density in CVD-grown WS 2 . [30] Many methods have been proposed to reduce the density of sulfur defects, including high-temperature treatments, chemical atmosphere reductions, and irradiations by ultraviolet or electron beams. [31,32] Such methods are effective for reducing

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Manipulating the magnetic moment in phosphorene by lanthanide atom doping: a first-principle study

Abstract: Doping Ln atom can manipulate the magnetic moment in phosphorene in the range from 1 μBto 7 μB, which could be a next-generation candidates of potential dilute magnetic semiconductor.

Cited by 26 publications

References 58 publications

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

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Manipulating the magnetic moment in phosphorene by lanthanide atom doping: a first-principle study

Abstract: Doping Ln atom can manipulate the magnetic moment in phosphorene in the range from 1 μBto 7 μB, which could be a next-generation candidates of potential dilute magnetic semiconductor.

Cited by 26 publications

References 58 publications

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

The Electronic and Magnetic Properties of Multi-Atom Doped Black Phosphorene

Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Engineering of Vacancy Defects in WS2 Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study

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Engineering of Vacancy Defects in WS₂ Monolayer by Rare‐Earth (Er, Tm, Lu) Doping: A First‐Principles Study