Cl2Ge1

MatHub2d-406-Cl2Ge1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.63
Free energy (eV) -10.481
Free energy / atom (eV) -3.494

Lattice Parameters (basic)

a, b, c (Å): 3.927 3.927 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.927 3.927 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Ge1
Property Value
Band gap 2.63 eV
E-fermi -5.140 eV
Vacuum level 1.523 eV
VBM -5.454 eV
CBM -2.824 eV
Work function 6.663 eV
Direct gap No

Density of States (DOS)

Cl2Ge1



Electronic band structure with SOC (PBE+SOC)

Cl2Ge1
Property Value
Band gap 2.64 eV
E-fermi -5.190 eV
VBM -5.451 eV
CBM -2.815 eV
Free energy (eV) -10.489
Free energy / atom (eV) -3.496

Vacuum potential

Cl2Ge1
Property Value
Band gap 2.63 eV
E-fermi -5.140 eV
Vacuum level 1.523 eV
VBM -5.454 eV
CBM -2.824 eV
Work function 6.663 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.310 6.481 0.000
yy 6.481 25.310 -0.000
xy 0.000 -0.000 9.415
Phonon mode at Γ point (THz)
-0.555
-0.555
-0.035
0.054
0.054
4.465
4.465
5.698
7.370

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-879