Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation

Wenyu Fang; Wenbin Kang; Jun Zhao; Pengcheng Zhang

doi:10.1088/1674-1056/ab9bff

Chinese Physics B, Volume. 29, Issue 9, (2020)

Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation

Wenyu Fang¹, Wenbin Kang^1,2, Jun Zhao^1,2、†, and Pengcheng Zhang¹

Author Affiliations

¹School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China

²Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 44000, China

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Figures & Tables(10)

Fig. 1. The optimized geometric structures for the B₃X (X = F, Cl) and the 2D Brillouin zone (BZ) of the monolayers exhibiting high symmetry k-points.

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Fig. 2. Phonon dispersion of triangular borophene.

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Fig. 3. Phonon dispersion of (a) B₃F and (b) B₃Cl.

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Fig. 4. Variation of the total energy in the molecular dynamics simulation at 500 K during a timescale of 10 ps for (a) B₃F and (b) B₃Cl. The insets give the top (left panel) and side (right panel) views of the atomic structure snapshots taken from the molecular dynamics simulation.

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Fig. 5. Polar diagram for (a) Young’s modulus and (b) Poisson’s ratio of B₃X (X = F, Cl). θ is the angle with respect to the a-direction.

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Fig. 6. Electronic band structures and density of states of (a) B₃F, (b) B₃Cl, (c) B₃Br, and (d) B₃I.

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Fig. 7. Calculated in-plane and out-plane light absorption coefficients of monolayer B₃F and B₃Cl, using the screened HSE06 hybrid functional.

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Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy E_f (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.
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Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy E_f (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.
Materials a/Å d/Å h/Å σ/Å E_f/eV PBE/eV HSE06/eV
B₃F 2.88 1.66 1.35 0.90 −5.08 0 0.19
B₃Cl 2.97 1.71 1.75 0.89 −2.14 0 0.17

Table 2. The elastic constants of all chemically decorated triangular borophene calculated by GGA + PBE.
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Table 2. The elastic constants of all chemically decorated triangular borophene calculated by GGA + PBE.
Materials C₁₁/GPa C₂₂/GPa C₁₂/GPa C₆₆/GPa $C_{11} C_{22} - C_{12}^{2}$
B3F 110.42 110.42 14.02 48.20 22996.02
B3Cl 109.65 109.65 36.47 36.59 10693.06

Table 3. Fermi velocities at the valence band top of B₃F and B₃Cl (based on both PBE and HSE06 functionals).
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Table 3. Fermi velocities at the valence band top of B₃F and B₃Cl (based on both PBE and HSE06 functionals).
Direction PBE/10⁵ (m/s) HSE06/10⁵ (m/s)
K → Γ K → M K → Γ K → M
B₃F 6.33 5.17 7.39 6.59
B₃Cl 5.62 5.14 6.54 6.25

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Wenyu Fang, Wenbin Kang, Jun Zhao, Pengcheng Zhang. Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation[J]. Chinese Physics B, 2020, 29(9):

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Paper Information

Received: May. 21, 2020

Accepted: --

Published Online: Apr. 29, 2021

The Author Email: Zhao Jun (pengchzhang@163.com)

DOI:10.1088/1674-1056/ab9bff

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy Ef (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.

Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy Ef (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.

Table 2. The elastic constants of all chemically decorated triangular borophene calculated by GGA + PBE.

Table 2. The elastic constants of all chemically decorated triangular borophene calculated by GGA + PBE.

Table 3. Fermi velocities at the valence band top of B3F and B3Cl (based on both PBE and HSE06 functionals).

Table 3. Fermi velocities at the valence band top of B3F and B3Cl (based on both PBE and HSE06 functionals).

Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy E_f (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.

Table 1. Calculated lattice constant a, bond lengths d, h, buckling height σ, and binding energy E_f (marked in Fig. 1) as well as electronic energy band gaps (based on both PBE and HSE06 functionals) of all chemically decorated triangular borophene.

Table 3. Fermi velocities at the valence band top of B₃F and B₃Cl (based on both PBE and HSE06 functionals).

Table 3. Fermi velocities at the valence band top of B₃F and B₃Cl (based on both PBE and HSE06 functionals).