Cl2Ge1

MatHub2d-407-Cl2Ge1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.97
Free energy (eV) -10.133
Free energy / atom (eV) -3.378

Lattice Parameters (basic)

a, b, c (Å): 3.785 3.785 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.785 3.785 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Ge1
Property Value
Band gap 2.97 eV
E-fermi -5.402 eV
Vacuum level 1.699 eV
VBM -5.624 eV
CBM -2.650 eV
Work function 7.101 eV
Direct gap No

Density of States (DOS)

Cl2Ge1



Electronic band structure with SOC (PBE+SOC)

Cl2Ge1
Property Value
Band gap 2.95 eV
E-fermi -5.266 eV
VBM -5.590 eV
CBM -2.635 eV
Free energy (eV) -10.142
Free energy / atom (eV) -3.381

Vacuum potential

Cl2Ge1
Property Value
Band gap 2.97 eV
E-fermi -5.402 eV
Vacuum level 1.699 eV
VBM -5.624 eV
CBM -2.650 eV
Work function 7.101 eV

Elastic constant

Cij (N/m) xx yy xy
xx 12.310 30.272 0.000
yy 30.272 12.310 0.000
xy 0.000 0.000 -8.981
Phonon mode at Γ point (THz)
-0.046
-0.046
-0.021
1.907
1.907
2.720
2.720
6.778
8.075

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-985