As2Br6

MatHub2d-49-As2Br6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.58
Free energy (eV) -22.682
Free energy / atom (eV) -2.835

Lattice Parameters (basic)

a, b, c (Å): 6.794 6.794 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.785 6.785 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2Br6
Property Value
Band gap 2.58 eV
E-fermi -5.210 eV
Vacuum level 1.420 eV
VBM -5.448 eV
CBM -2.870 eV
Work function 6.630 eV
Direct gap No

Density of States (DOS)

As2Br6



Vacuum potential

As2Br6
Property Value
Band gap 2.58 eV
E-fermi -5.210 eV
Vacuum level 1.420 eV
VBM -5.448 eV
CBM -2.870 eV
Work function 6.630 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.924 6.274 -0.000
yy 6.274 19.924 0.000
xy -0.000 0.000 6.825
Phonon mode at Γ point (THz)
-2.211
-0.004
-0.004
-0.002
1.355
1.355
1.421
1.912
1.912
1.993
2.303
2.759
2.759
2.935
2.935
3.827
3.827
4.231
4.231
4.511
4.566
5.502
5.502
7.400

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 19.29 19.46 -3.05 -3.29 -4.32 -3.74
electron -4.47 -4.38 17.95 18.80

Other Properties

Property Value
from where c2db-1099