B1N1

MatHub2d-92-B1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.65
Free energy (eV) -17.598
Free energy / atom (eV) -8.799

Lattice Parameters (basic)

a, b, c (Å): 2.510 2.510 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.513 2.513 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1N1
Property Value
Band gap 4.65 eV
E-fermi -4.662 eV
Vacuum level 0.833 eV
VBM -4.928 eV
CBM -0.276 eV
Work function 5.495 eV
Direct gap Yes

Density of States (DOS)

B1N1



Electronic band structure with SOC (PBE+SOC)

B1N1
Property Value
Band gap 4.59 eV
E-fermi -4.662 eV
VBM -4.954 eV
CBM -0.368 eV
Free energy (eV) -17.589
Free energy / atom (eV) -8.795

Vacuum potential

B1N1
Property Value
Band gap 4.65 eV
E-fermi -4.662 eV
Vacuum level 0.833 eV
VBM -4.928 eV
CBM -0.276 eV
Work function 5.495 eV

Elastic constant

Cij (N/m) xx yy xy
xx 289.524 64.275 -0.000
yy 64.275 289.524 0.000
xy -0.000 0.000 112.624
Phonon mode at Γ point (THz)
0.001
0.001
0.001
24.019
40.225
40.225

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 286.27 286.33 -2.09 -2.05 -1534.63 -1598.57
electron -5.94 -5.91 55.88 56.61

Phonon dispersion

B1N1

Other Properties

Property Value
from where JVASP-688