Ge1I2

MatHub2d-625-Ge1I2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.10
Free energy (eV) -8.588
Free energy / atom (eV) -2.863

Lattice Parameters (basic)

a, b, c (Å): 4.300 4.300 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.298 4.298 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1I2
Property Value
Band gap 2.10 eV
E-fermi -3.758 eV
Vacuum level 1.940 eV
VBM -3.994 eV
CBM -1.898 eV
Work function 5.698 eV
Direct gap No

Density of States (DOS)

Ge1I2



Electronic band structure with SOC (PBE+SOC)

Ge1I2
Property Value
Band gap 1.98 eV
E-fermi -3.679 eV
VBM -3.903 eV
CBM -1.922 eV
Free energy (eV) -8.869
Free energy / atom (eV) -2.956

Vacuum potential

Ge1I2
Property Value
Band gap 2.10 eV
E-fermi -3.758 eV
Vacuum level 1.940 eV
VBM -3.994 eV
CBM -1.898 eV
Work function 5.698 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.311 5.584 -0.000
yy 5.584 24.311 -0.000
xy -0.000 -0.000 9.363
Phonon mode at Γ point (THz)
-0.021
-0.003
-0.003
1.912
1.912
2.362
2.362
2.791
5.238

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 23.52 24.64 -4.58 -3.59 -11.22 -19.13
electron -5.67 -5.90 71.40 69.04

Other Properties

Property Value
from where c2db-880