Ge1S1

MatHub2d-629-Ge1S1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.49
Free energy (eV) -9.054
Free energy / atom (eV) -4.527

Lattice Parameters (basic)

a, b, c (Å): 3.488 3.488 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.487 3.487 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1S1
Property Value
Band gap 2.49 eV
E-fermi -4.509 eV
Vacuum level 1.706 eV
VBM -4.815 eV
CBM -2.329 eV
Work function 6.215 eV
Direct gap No

Density of States (DOS)

Ge1S1



Electronic band structure with SOC (PBE+SOC)

Ge1S1
Property Value
Band gap 2.46 eV
E-fermi -4.546 eV
VBM -4.787 eV
CBM -2.327 eV
Free energy (eV) -9.063
Free energy / atom (eV) -4.531

Vacuum potential

Ge1S1
Property Value
Band gap 2.49 eV
E-fermi -4.509 eV
Vacuum level 1.706 eV
VBM -4.815 eV
CBM -2.329 eV
Work function 6.215 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.022 8.274 -0.000
yy 8.274 39.022 0.000
xy -0.000 0.000 15.374
Phonon mode at Γ point (THz)
-0.025
-0.007
-0.007
7.188
7.188
11.302

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-691