Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2

Hu, Anzi; Wang, Lingling; Meng, Bo; Xiao, Wen‐Zhi

doi:10.1016/j.ssc.2015.07.011

Cited by 22 publications

(9 citation statements)

References 36 publications

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“…For B‐, C‐, N‐, P‐, As‐, or O‐doped systems, the dopant substitution with S site introduces three, two, one, one, one, or zero holes, respectively. Generally speaking, the total magnetic moments of doped systems equal to the number of introduced holes . This is accordant for N‐, P‐, As‐, or O‐doped systems, but do not match for B‐ or C‐doped systems.…”

Section: Resultsmentioning

confidence: 98%

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

Tian

Zhang

2019

Physica Status Solidi (b)

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The authors have carried out systematic first‐principles calculations to elucidate the effect of a nonmetal atom (B, C, N, P, As, O, or F) substitutional doping at S site on the structural, electronic, and magnetic properties of single‐layer CrS2 with H phase. The lower formation energy under Cr‐rich condition shows that these doped systems are easy to be realized in experiment. The single‐layer CrS2 is nonmagnetic semiconductor with a direct band gap of 0.93 eV. The numerical results suggest that the nonmetal atoms can effectively modulate the electronic and magnetic properties of single‐layer CrS2. C‐ or O‐doped system is still nonmagnetic semiconductor but the band gap is changed slightly. B‐, N‐, P‐, As‐, or F‐doped system is magnetic compound with total magnetic moments of 1 µB due to the introduced one extra hole or electron. It is worth mentioning that the P‐doped system is half‐metal and As‐doped system is a spin‐gapless semiconductor. Nonmetal atom doping at anion site is indeed an effective method to tune the electronic and magnetic properties of single‐layer CrS2, which have promising applications in spintronics and nanoelectronics.

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Section: Resultsmentioning

confidence: 98%

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

Tian

Zhang

2019

Physica Status Solidi (b)

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“…In addition, defect-free MoS 2 monolayer and MoS 2 monolayer in the presence of single S-vacancy as well as single Mo-vacancy do not exhibit any magnetic properties [9]. However, magnetism is found in the MoS 2 monolayer when the monolayer is doped by some transition metal atoms [10] and nonmagnetic elements [11], in which the induced local magnetism can be controlled via geometrical distortions [12].…”

Section: Introductionmentioning

confidence: 99%

First-principles study of strain-induced charge polarization in a molybdenum disulfide monolayer

Salami

Shokri

2017

Scientia Iranica

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Abstract. In the presence of elastic planar strain distributions, electronic properties of molybdenum disul de (MoS 2 ) monolayer are investigated within Density Functional Theory (DFT) calculations as implemented in SIESTA package. Three types of planar strain are considered with some di erent intensity values, and uniaxial strain along the armchair and zigzag directions as well as biaxial strain. We present a systematic study of the strained MoS2 monolayer by focusing on the calculation of Total Density Of State (TDOS), Partial Density Of State (PDOS), electron charge density, and electrostatic potential using post processing tools. In most cases, the states due to Mo atoms have dominant association in the TDOS close to the Fermi level of MoS2 monolayer under strain. As a consequence of the strain, S atom takes electron from Mo atom and becomes negatively charged. In addition, the tensile and compressive strains introduce the charge polarization in two opposite directions per three types of strain for both sheets, which is in line with the experimental study. As another important result, the strain-induced charge polarization is proportional to the intensity value of strain.

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“…A 2D MoS 2 nanosheet is a sandwich structure consisting of a layer of Mo atoms sandwiched by two layers of S atoms supported by weak van der Waals forces . A 2D MoS 2 nanosheet has better electronic, optical, and mechanical properties than a bulk structure, and its hydrogen adsorption free energy is close to Pt. − However, its intrinsic catalytic performance is poor owing to the limited active site along its edges, which can be optimized by stimulating the inactive in-plane atoms. ,− Several strategies have been raised to enhance the electrochemical performance of 2D MoS 2 nanosheets in reported works in the literature. For instance, Gao et al reported that the phase transition of MoS 2 can be achieved by doping a series of (e.g., Cu, Au, and Ag) metal atoms, and the modified metallic MoS 2 displayed an outstanding HER activity with a low overpotential (71.6 mV for Cu-MoS 2 @NF) value and a low Tafel slope (67.6 mV decade –1 for Cu-MoS 2 @NF) .…”

Section: Introductionmentioning

confidence: 99%

S-Vacancy Defect and Transition-Metal Atom Doping to Trigger Hydrogen Evolution of Two-Dimensional MoS₂

Liu

Guan

et al. 2023

Energy Fuels

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Two-dimensional (2D) MoS2 is commonly used as an anode catalyst for electrochemical water splitting. However, the limited active edge sites of 2D MoS2 have hindered its electrochemical performance in electrochemical water splitting. Here, experimental outcomes and density functional theory (DFT) calculations demonstrate that the catalytic performance of inert 2D MoS2 surfaces can be triggered by doping transition-metal atoms and introducing S-vacancies. In this work, the catalytic activity of different metal-doped (Cu, Mn, and Nb) 2D MoS2 with S-vacancies shows a great difference among tested MoS2-based samples. Characterizations verify the existence of dopant ions and S-vacancies. In particular, the Cu-doped electrocatalyst exhibits a low overpotential of 197 mV at 10 mA cm–2 in an acidic solution and superior stability of less than 10 mV increase in overpotential after 12 h of continuous hydrogen production process, proving that Cu doping and introduced S-vacancies can benefit the electrochemical performance. Moreover, DFT calculations reveal that S-vacancies and the further introduction of different metal ions can alter the adsorption behavior of H atoms by changing the d-band center of the in-plane Mo site neighboring the doped heteroatom atoms and S-vacancy sites, which explains well the superior performance of Cu-doped 2D MoS2.

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Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2

Cited by 22 publications

References 36 publications

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

First-principles study of strain-induced charge polarization in a molybdenum disulfide monolayer

S-Vacancy Defect and Transition-Metal Atom Doping to Trigger Hydrogen Evolution of Two-Dimensional MoS₂

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Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2

Cited by 22 publications

References 36 publications

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS2

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS2

First-principles study of strain-induced charge polarization in a molybdenum disulfide monolayer

S-Vacancy Defect and Transition-Metal Atom Doping to Trigger Hydrogen Evolution of Two-Dimensional MoS2

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First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS₂

S-Vacancy Defect and Transition-Metal Atom Doping to Trigger Hydrogen Evolution of Two-Dimensional MoS₂