Bi2I6

MatHub2d-115-Bi2I6

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.56
Free energy (eV) -20.745
Free energy / atom (eV) -2.593

Lattice Parameters (basic)

a, b, c (Å): 7.588 7.588 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.832 7.832 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2I6
Property Value
Band gap 2.56 eV
E-fermi -4.463 eV
Vacuum level 1.819 eV
VBM -4.746 eV
CBM -2.186 eV
Work function 6.282 eV
Direct gap No

Density of States (DOS)

Bi2I6



Vacuum potential

Bi2I6
Property Value
Band gap 2.56 eV
E-fermi -4.463 eV
Vacuum level 1.819 eV
VBM -4.746 eV
CBM -2.186 eV
Work function 6.282 eV

Elastic constant

Cij (N/m) xx yy xy
xx 10.444 3.545 0.000
yy 3.545 10.444 -0.000
xy 0.000 -0.000 3.449
Phonon mode at Γ point (THz)
-0.013
-0.013
-0.010
0.781
0.781
0.799
1.064
1.148
1.228
1.228
1.598
1.598
1.804
2.307
2.307
2.667
2.667
2.867
2.867
3.046
3.053
3.374
3.374
4.217

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 8.71 8.59 -2.68 -2.22 -1.27 -1.82
electron -3.23 -3.23 15.19 15.01

Other Properties

Property Value
from where JVASP-6094