Dirac nodal line in bilayer borophene: Tight-binding model and low-energy effective Hamiltonian

Nakhaee, Mohammad; Ketabi, S. A.; Peeters, F. M.

doi:10.1103/physrevb.98.115413

Cited by 33 publications

(18 citation statements)

References 59 publications

(64 reference statements)

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“…As shown in Table 6, as the layers increases, the number of interlayer B-B bonds increases rapidly from 3 Furthermore, the typical interlayer B-B bonds were selected to plot the ELF slice views to further understand the interlayer bonding natures of these multilayer BBP systems, as shown in Figure S22 and 8. The ELF of a 2-layer BBP system is mainly distributed over the middle region between two bonded interlayer boron atoms (B7-B8 and B10-B11 in Figure S22a and S22b, respectively), confirming the typical covalent features, which is in accordance with the case in previous studies [22,41,[43][44][45]. The ELF slice views for the B13-B14 bond (0.44, bond population; type (Ⅱ)) and B16-B17 bond (0.83, bond population; type (III)) of 3-layer BBP systems were plotted, as shown in Figure S22c and S22d, respectively.…”

Section: Electronic Structuressupporting

confidence: 91%

Ultra-stable metallic freestanding multilayer borophene with elevated work function

Zheng

Xie

et al. 2022

Preprint

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Understanding the structural stability of freestanding multilayer borophene is crucial because the interlayer interaction effect can lead to a new stabilized mechanism that can play a key role in determining the probability of its experimental realization, as evidenced by two recent experimental studies (substrate-supported bilayer α- [Nat. Mater. 2021, 21, 35] and β12-like borophene [Nat. Chem. 2022, 14, 25]). This study examines the structural stability of 1–3-layer structures of five typical borophene classes (α, χ3, β12, δ6, and δ3), and the results obtained indicate that α-borophene (BBP) exhibits the most favorable stability in the 1–3-layer series. Accordingly, the structural stabilities, electronic structures, and work functions of 1–5-layer BBP are investigated systematically. The reduced interlayer bonds, as well as increased binding and interlayer interaction energy with an increasing layer number, demonstrate that both the interlayer interaction and stability are enhanced, as confirmed by ab initio molecular dynamics simulations. Moreover, metallicity and in-plane multi-centered bonding remain in the four multilayer structures. Remarkably, the interlayer bonding shifts from the isolated covalent dominant B–B bonds (2-/3-layer) to 5- or 6-centered localized bonds with mixed covalent and ionic components (4-/5-layer) via electronic localization function and bond population analyses. The interlayer and in-plane multi-centered bonds lead to the formation of an unprecedented interconnected 2D tubular geometry (α-type boron nanotubes), which significantly enhances the interlayer bonding strength, resulting in highly stable 4- and 5-layer BBP. The work functions of 4- and 5-layer BBP, in particular, are similar to those of the frequently used Pt anode material; therefore, they are considered highly attractive anode materials for applications in electronic devices.

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Section: Electronic Structuressupporting

confidence: 91%

Ultra-stable metallic freestanding multilayer borophene with elevated work function

Zheng

Xie

et al. 2022

Preprint

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“…In contrast, these results are seen to be distinctly different from those of P 6 mmm-B and P 6̄- B , in which the Dirac bands have seldom in-plane orbital contributions because of their bilayer structures. 35,38…”

Section: Resultsmentioning

confidence: 99%

“…As one of the most active research fields, searching for preferable 2D nodal line semimetals is always ongoing. Although there are quite a few theoretical studies of 2D nodal line materials, 35,38,47–49 only Cu 2 Si and CuSe have been observed experimentally. 50,51 However, strictly speaking, Cu 2 Si and CuSe are not desirable in that their nodal loops are gapped by the sizable SOC.…”

Section: Resultsmentioning

confidence: 99%

“…27–35 More interestingly, Dirac fermions in β 12 36 and χ 3 37 have been observed in experiments. As for Dirac nodal line fermions, there is still no experimental report, which is partially attributed to the scarce candidates; on the other hand, the current proposed Dirac nodal line semimetals in borophenes either have extraneous bands near the Fermi level or far from the Fermi level, 33,34 except two bilayer borophenes named P 6 mmm-B 38 and P 6̄- B 35 presenting with ideal Dirac nodal lines close to the Fermi level. Surprisingly, although the 2D borophenes have been studied for so many years, there is still no report of a completely flat borophene with clean Dirac nodal line states around the Fermi level.…”

Section: Introductionmentioning

confidence: 87%

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A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions

Zhong

Feng

et al. 2023

Phys. Chem. Chem. Phys.

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“…54 More interestingly, a novel topological state semimetal against the impurities is found in bilayer borophene, and the robust metallic is unaffected by the change of symmetry. 55 Such morphological stability and stubborn metallic character of the bilayer borophene render its prospective applications in electrode materials of LIBs with high storage ability and superb conductivity.…”

Section: ■ Introductionmentioning

confidence: 99%

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

Gao

Chen

et al. 2023

Langmuir

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The bilayer borophene has been successfully fabricated in experiments recently and possesses superior antioxidation and robust metallic properties, which holds great promise for the future anode materials of Li-ion batteries. Herein, using first-principles calculations, two bilayer borophenes including P6/mmm or P6̅ m2 symmetry groups with or without vacancy defects are comprehensively explored and acted as electrode materials with high performance in Li-ion batteries. The charge density difference, adsorption energies, and Bader charge analysis are calculated and discussed for single lithium adsorbed on bilayer borophene. The results shown that with the increase of lithium concentration, the adsorption energies are rapidly decreased due to the repulsion of boron atoms except for the P6̅ m2 systems with double side adsorption and corresponding energies remain the narrow range. Meanwhile, the partial density of states shows metallic character after lithium adsorption and indicates good conductivity for the charge−discharge process. Furthermore, small diffusion barriers, low average open-circuit voltage, can be achieved, and large storage capacity is up to 930.2 mA h/g at the lower lithium content of 0.375. These results propose that bilayer borophene might be a good choice for anode material applications in future Liion batteries with fast ion diffusion and high power density.

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Dirac nodal line in bilayer borophene: Tight-binding model and low-energy effective Hamiltonian

Cited by 33 publications

References 59 publications

Ultra-stable metallic freestanding multilayer borophene with elevated work function

Ultra-stable metallic freestanding multilayer borophene with elevated work function

A two-dimensional borophene monolayer with ideal Dirac nodal-line fermions

Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries

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