Ge2Te2

MatHub2d-648-Ge2Te2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.58
Free energy (eV) -15.683
Free energy / atom (eV) -3.921

Lattice Parameters (basic)

a, b, c (Å): 4.078 4.078 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.058 4.058 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2Te2
Property Value
Band gap 0.58 eV
E-fermi -1.622 eV
Vacuum level 2.623 eV
VBM -1.870 eV
CBM -1.289 eV
Work function 4.245 eV
Direct gap No

Density of States (DOS)

Ge2Te2



Vacuum potential

Ge2Te2
Property Value
Band gap 0.58 eV
E-fermi -1.622 eV
Vacuum level 2.623 eV
VBM -1.870 eV
CBM -1.289 eV
Work function 4.245 eV

Elastic constant

Cij (N/m) xx yy xy
xx 69.311 13.534 -0.000
yy 13.534 69.311 0.000
xy -0.000 0.000 27.888
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.003
1.366
1.366
1.789
4.163
4.163
4.459
4.459
5.903
6.156

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 69.83 69.83 -6.65 -5.91 -137.38 -173.79
electron -9.22 -9.20 42.04 42.17

Other Properties

Property Value
from where sz.tsinghua-45