Cl2Ge2N2

MatHub2d-1323-Cl2Ge2N2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.84
Free energy (eV) -30.308
Free energy / atom (eV) -5.051

Lattice Parameters (basic)

a, b, c (Å): 3.204 3.890 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.211 3.882 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2Ge2N2
Property Value
Band gap 1.84 eV
E-fermi -3.707 eV
Vacuum level 2.564 eV
VBM -3.999 eV
CBM -2.158 eV
Work function 6.271 eV
Direct gap Yes

Density of States (DOS)

Cl2Ge2N2



Electronic band structure with SOC (PBE+SOC)

Cl2Ge2N2
Property Value
Band gap 1.84 eV
E-fermi -3.740 eV
VBM -3.994 eV
CBM -2.157 eV
Free energy (eV) -30.325
Free energy / atom (eV) -5.054

Vacuum potential

Cl2Ge2N2
Property Value
Band gap 1.84 eV
E-fermi -3.707 eV
Vacuum level 2.564 eV
VBM -3.999 eV
CBM -2.158 eV
Work function 6.271 eV

Elastic constant

Cij (N/m) xx yy xy
xx 161.267 44.280 0.000
yy 44.280 135.480 0.000
xy 0.000 0.000 83.212
Phonon mode at Γ point (THz)
-0.052
-0.018
-0.004
2.215
2.389
3.274
4.048
5.007
5.976
7.226
9.556
10.423
12.004
14.418
15.709
15.713
18.022
24.094

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 158.89 132.75 -5.77 -8.78 -215.26 -13.78
electron -16.28 -4.60 40.55 169.90

Other Properties

Property Value
from where c2db-54