Study of mechanical and electronic properties of single-layer FeB2

Ahmadi, Aidin; Masoudi, Maryam; Taghizade, Narges; Jafari, Homayoun; Faghihnasiri, Mahdi

doi:10.1016/j.physe.2019.03.011

Cited by 12 publications

(9 citation statements)

References 50 publications

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“…The stretching modulus of FeB 2 is about a half of that for graphene (340 J/m 2 ) . The in-plane Poisson’s ratio is thus ν = C 12 / C 11 = 0.48, which is much higher than that of graphene (0.18), being consistent with previous studies. , …”

Section: Results and Discussionsupporting

confidence: 91%

“…58 The in-plane Poisson's ratio is thus ν = C 12 /C 11 = 0.48, which is much higher than that of graphene (0.18), 15 being consistent with previous studies. 37,45 The Dirac cones of the FeB 2 monolayer move to a new position under a small strain (Figure S5), thus leaving a pseudogap E gap at the original Dirac point location. The deformation hopping constant E β , which characterizes the interaction between the Dirac fermions (electrons/holes) and acoustic phonons and plays a major role in intrinsic carrier mobility of Dirac materials (eqs 1 and 2), can be calculated as the slope of E gap with respect to the strain (eq 4).…”

Section: Resultsmentioning

confidence: 99%

“…39 Transportation simulations suggested that nanodevices based on FeB 2 flakes not only exhibit a prominent transport capacity and a strong current but also possess outstanding electrical conductivity compared with many flake- based devices. 43,44 FeB 2 monolayer yields an elastic modulus of 141 N/m for Young's modulus, 45 and has a fairly low lattice thermal conductivity of 52 W/mK resulting from the strong three-phonon scattering and low phonon group velocity. 46 Many extraordinary properties and potential applications of Dirac materials are closely related to the ultrahigh carrier mobility.…”

Section: Introduction Dirac Materials (Examples Of Which Includementioning

confidence: 99%

“…More importantly, FeB 2 was predicted to be the first 2D topological semimetal protected by symmorphic symmetries (while graphene is not) and was thus a promising candidate for spintronic devices to realize electric-field control of spin texture . Transportation simulations suggested that nanodevices based on FeB 2 flakes not only exhibit a prominent transport capacity and a strong current but also possess outstanding electrical conductivity compared with many flake-based devices. , FeB 2 monolayer yields an elastic modulus of 141 N/m for Young’s modulus, and has a fairly low lattice thermal conductivity of 52 W/mK resulting from the strong three-phonon scattering and low phonon group velocity …”

Section: Introductionmentioning

confidence: 99%

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Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

2021

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Among the rare two-dimensional Dirac materials with novel properties, the FeB 2 monolayer with a planar honeycomb structure was expected to be a promising candidate for spintronic devices due to its symmetry. Here, we combined group-theory analysis and first-principles calculations to investigate the band structure and the intrinsic carrier mobility of the FeB 2 monolayer under acoustic phonon scattering conditions. The Dirac cones were found to be isotropic with a Fermi velocity of 3.98 × 10 5 m/ s, being about a half of that in graphene. The Dirac point is a singular point whose projected orbital components are dependent on the approaching direction. Based on the generalized deformation potential theory, the carrier mobility of the FeB 2 monolayer at room temperature was predicted to be about 5.8 × 10 4 cm 2 V −1 s −1 and was less vulnerable to charge doping in comparison with graphene.

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Section: Results and Discussionsupporting

confidence: 91%

Section: Resultsmentioning

confidence: 99%

Section: Introduction Dirac Materials (Examples Of Which Includementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

2021

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“…Graphene as the typical 2D Dirac material has received extensive attention and research in the field of rechargeable batteries. , Recently, Zhang et al discovered a new 2D Dirac material with a graphene-like FeB 2 monolayer by density functional theory (DFT) calculations . It is the global minimum 2D FeB 2 system that has a Fermi velocity in the same order as graphene and has been studied in mechanical and electronic properties, effects of symmetry, and so on. Despite these advances, FeB 2 has not been investigated as an electrode material for rechargeable batteries now.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of FeB₂Monolayers as High-Capacity Electrode Materials for Mg-Ion Batteries

et al. 2023

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Rechargeable Mg-ion batteries (MIBs) have attracted extensive attention due to the abundance of magnesium resources and huge superiority in energy density. But the lack of suitable electrode materials hinders the realization of MIBs. Herein, the potential of monolayer FeB2 with two-dimensional (2D) structure as anode materials for MIBs has been comprehensively analyzed, and its performance in Li/Na/K/Ca ions batteries using first-principles calculations has been compared. The results indicate that the adatoms show different adsorption and diffusion behaviors on the B and Fe sides of FeB2, which are subject to different electron-accepting abilities of the Fe and B layers. Besides, the FeB2 monolayer possesses a maximum theoretical capacity of 4152 mAh g–1 for MIBs, outperforming most 2D anode materials. The ultrahigh theoretical capacity is attributed to the small lattice mismatch and the free electron gas protection that enables the stable adsorption of multilayer Mg atoms on the FeB2 monolayers. Furthermore, the extremely low diffusion barrier and open circuit voltage demonstrate the pre-eminent electrochemical activities and performance of the FeB2 monolayer. This work provides valuable options for the design of advanced rechargeable metal-ion batteries with high capacity and lightweight.

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Unprotected quadratic band crossing points and quantum anomalous Hall effect in FeB2 monolayer

Huang

Sun

et al. 2022

Sci. China Phys. Mech. Astron.

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Study of mechanical and electronic properties of single-layer FeB2

Cited by 12 publications

References 50 publications

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

First-Principles Study of FeB₂Monolayers as High-Capacity Electrode Materials for Mg-Ion Batteries

Unprotected quadratic band crossing points and quantum anomalous Hall effect in FeB2 monolayer

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Study of mechanical and electronic properties of single-layer FeB2

Cited by 12 publications

References 50 publications

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB2 Monolayer: The Effects of Symmetry

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB2 Monolayer: The Effects of Symmetry

First-Principles Study of FeB2Monolayers as High-Capacity Electrode Materials for Mg-Ion Batteries

Unprotected quadratic band crossing points and quantum anomalous Hall effect in FeB2 monolayer

Contact Info

Product

Resources

About

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

Dirac Cones, Elastic Properties, and Carrier Mobility of the FeB₂ Monolayer: The Effects of Symmetry

First-Principles Study of FeB₂Monolayers as High-Capacity Electrode Materials for Mg-Ion Batteries