Bi2Ge1Te4

MatHub2d-113-Bi2Ge1Te4

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.98
Free energy (eV) -26.152
Free energy / atom (eV) -3.736

Lattice Parameters (basic)

a, b, c (Å): 4.370 4.370 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.364 4.364 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Ge1Te4
Property Value
Band gap 0.98 eV
E-fermi -0.057 eV
Vacuum level 4.739 eV
VBM -0.284 eV
CBM 0.695 eV
Work function 4.797 eV
Direct gap No

Density of States (DOS)

Bi2Ge1Te4



Electronic band structure with SOC (PBE+SOC)

Bi2Ge1Te4
Property Value
Band gap 0.43 eV
E-fermi -0.001 eV
VBM -0.216 eV
CBM 0.212 eV
Free energy (eV) -27.945
Free energy / atom (eV) -3.992

Vacuum potential

Bi2Ge1Te4
Property Value
Band gap 0.98 eV
E-fermi -0.057 eV
Vacuum level 4.739 eV
VBM -0.284 eV
CBM 0.695 eV
Work function 4.797 eV

Elastic constant

Cij (N/m) xx yy xy
xx 80.219 18.905 0.000
yy 18.905 80.219 -0.000
xy 0.000 -0.000 30.657
Phonon mode at Γ point (THz)
-0.026
-0.026
-0.008
0.779
0.779
1.144
1.245
1.245
1.709
1.709
2.494
2.696
2.696
3.014
3.014
3.207
3.207
3.308
4.213
4.332
4.429

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 83.86 83.29 -4.39 -4.07 -31.91 -36.89
electron -7.56 -7.82 64.01 59.46

Other Properties

Property Value
from where JVASP-6979