Bi2Br6

MatHub2d-108-Bi2Br6

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.74
Free energy (eV) -23.282
Free energy / atom (eV) -2.910

Lattice Parameters (basic)

a, b, c (Å): 7.732 7.732 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.732 7.732 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Br6
Property Value
Band gap 2.74 eV
E-fermi -5.639 eV
Vacuum level 1.377 eV
VBM -5.883 eV
CBM -3.146 eV
Work function 7.017 eV
Direct gap No

Density of States (DOS)

Bi2Br6



Vacuum potential

Bi2Br6
Property Value
Band gap 2.74 eV
E-fermi -5.639 eV
Vacuum level 1.377 eV
VBM -5.883 eV
CBM -3.146 eV
Work function 7.017 eV

Elastic constant

Cij (N/m) xx yy xy
xx 11.234 3.559 0.000
yy 3.559 11.234 0.000
xy 0.000 0.000 3.838
Phonon mode at Γ point (THz)
-0.922
-0.009
-0.009
-0.007
0.487
0.604
0.875
0.875
1.711
1.711
2.136
2.136
2.570
2.680
2.680
3.198
3.198
3.451
3.451
4.231
4.306
4.306
4.586
5.338

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 16.44 16.34 -2.62 -2.32 -5.25 -6.62
electron -5.74 -5.75 26.50 26.27

Other Properties

Property Value
from where c2db-1228