Ge1S2

MatHub2d-630-Ge1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.73
Free energy (eV) -13.342
Free energy / atom (eV) -4.447

Lattice Parameters (basic)

a, b, c (Å): 3.444 3.444 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.443 3.443 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1S2
Property Value
Band gap 0.73 eV
E-fermi -4.100 eV
Vacuum level 2.017 eV
VBM -4.380 eV
CBM -3.650 eV
Work function 6.117 eV
Direct gap No

Density of States (DOS)

Ge1S2



Electronic band structure with SOC (PBE+SOC)

Ge1S2
Property Value
Band gap 0.73 eV
E-fermi -4.181 eV
VBM -4.392 eV
CBM -3.660 eV
Free energy (eV) -13.351
Free energy / atom (eV) -4.450

Vacuum potential

Ge1S2
Property Value
Band gap 0.73 eV
E-fermi -4.100 eV
Vacuum level 2.017 eV
VBM -4.380 eV
CBM -3.650 eV
Work function 6.117 eV

Elastic constant

Cij (N/m) xx yy xy
xx 87.525 23.325 0.000
yy 23.325 87.525 0.000
xy 0.000 0.000 32.100
Phonon mode at Γ point (THz)
-0.026
-0.024
-0.024
5.428
5.428
6.056
6.056
9.856
11.893

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-615