Substitutional 4d transition metal doping in atomically thin lead

Hashemi, Daniel; Iizuka, Hideo

doi:10.1039/d0ra09742j

Cited by 8 publications

(4 citation statements)

References 41 publications

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“…Apart 3d metal dopants, the role of 4d transition metals for magnetization of TMDs like WSe 2 were investigated by Hashemi et al This new examination demonstrated the magnetization of the structure using Zr, Nb, Mo, and Tc dopants. However, any magnetic effect was not obtained in the structures doped by Y, Ru, Rh, and Pd elements 38 .…”

Section: Introductionmentioning

confidence: 88%

“…The regular methods to study the magnetic properties are based on the topology method, applying strain forces, vacuuming, and atomic vacancy defect generation. In addition, one of the most significant magnetization methods is doping the structure with transition elements of different periods of the periodic table 28 – 38 . Ataca et al 28 created the T and H-phase conditions on an extensive range of TMDs and investigated the magnetization conditions on the structures.…”

Section: Introductionmentioning

confidence: 99%

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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

Sci Rep

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In this paper, we first investigate the electronic properties of the two-dimensional structure of dichalcogenide Pd2S4. 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 3.131 $${\mu }_{B}$$ μ 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 Pd2S4 structure. The extensiveness and variety of the obtained properties can be used for different magnetic and non-magnetic applications.

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Section: Introductionmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

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

Sci Rep

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“…Alexander et al studied the effects of doping MoS2 materials with 3d transition metals and resulted that Fe, Mn, and Co elements provide the maximum magnetic intensities in their doped structures 28 . By doping ZrS2 with transition elements and alkaline metals, Bayshan Yang et al demonstrated that Mn and Cr elements have the greatest magnetic influence, while Ni and Ti have no role in the system's magnetization 29 . 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.…”

Section: Introductionmentioning

confidence: 99%

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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“…Among the modification methods explored so far, 4d transition metal doping (Y, Zr, Nb, Mo, Ru, etc.) shows great potential in stabilizing the lattice framework of layered oxides. − Recently, Yu et al captured the redox process of both oxygen and ruthenium during the first charge and discharge in Li 2 RuO 3 through advanced spectroscopy technology and discussed in detail the reversibility of anion redox, which provides information for the design of high-performance cathode materials using 4d transition metals to regulate anion redox . Wang et al employed DFT simulations to confirm that the substitution using Nb can promote charge compensation by transferring electrons to Mn and O and facilitate the diffusion of Li + ions, thus showing promise to improve the electrochemical performance of Li 2 MnO 3 .…”

Section: Introductionmentioning

confidence: 99%

Insights into the Enhanced Structural and Thermal Stabilities of Nb-Substituted Lithium-Rich Layered Oxide Cathodes

Zhang

Wei

Jiang

et al. 2021

ACS Appl. Mater. Interfaces

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Lithium-rich manganese-based layered oxides (LLOs) are considered to be the most promising cathode materials for next-generation lithium-ion batteries (LIBs) for their higher reversible capacity, higher operating voltage, and lower cost compared with those of other commercially available cathode materials. However, irreversible lattice oxygen release and associated severe structural degradation that exacerbate under high temperature and deep delithiation hinder the large-scale application of LLOs. Herein, we propose a strategy to stabilize the layered lattice framework and improve the thermal stability of cobalt-free Li 1.2 Mn 0.53 Ni 0.27 O 2 by doping with 4d transition metal niobium (Nb). Detailed atomic-scale imaging, in situ characterization, and DFT simulations confirm that the induced strong Nb−O bonds stabilize the oxygen lattice framework and restrains the fracture of TM−O bonds, thereby inhibiting the release of lattice oxygen and the continuous migration of TM ions to the lithium layer during the cycle. Furthermore, Nb doping also promotes the surface rearrangement to form a Ni-enrichment layered/rocksalt heterogeneous interface to enhance surface structural stability. As a result, the Nb-doped material delivers a capacity of 181.7 mAh g −1 with retention of 85.5% after 200 cycles at 1C, extraordinary thermal stability with a capacity retention of 80.7% after 200 cycles at 50 °C, and superior rate capability.

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Substitutional 4d transition metal doping in atomically thin lead

Abstract: To study the potential of plumbene as a dilute magnetic semiconductor, we computationally investigate the structural, electronic, and magnetic properties of 4d transition metal (TM) doped plumbene using density functional theory (DFT).

Cited by 8 publications

References 41 publications

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

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

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

Insights into the Enhanced Structural and Thermal Stabilities of Nb-Substituted Lithium-Rich Layered Oxide Cathodes

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