Ge2N2

MatHub2d-641-Ge2N2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.14
Free energy (eV) -25.075
Free energy / atom (eV) -6.269

Lattice Parameters (basic)

a, b, c (Å): 3.092 3.092 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.087 3.087 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2N2
Property Value
Band gap 1.14 eV
E-fermi -3.453 eV
Vacuum level 2.469 eV
VBM -3.708 eV
CBM -2.569 eV
Work function 5.921 eV
Direct gap No

Density of States (DOS)

Ge2N2



Electronic band structure with SOC (PBE+SOC)

Ge2N2
Property Value
Band gap 1.14 eV
E-fermi -3.421 eV
VBM -3.714 eV
CBM -2.574 eV
Free energy (eV) -25.091
Free energy / atom (eV) -6.273

Vacuum potential

Ge2N2
Property Value
Band gap 1.14 eV
E-fermi -3.453 eV
Vacuum level 2.469 eV
VBM -3.708 eV
CBM -2.569 eV
Work function 5.921 eV

Elastic constant

Cij (N/m) xx yy xy
xx 209.953 58.542 -0.000
yy 58.542 209.953 0.000
xy -0.000 0.000 75.706
Phonon mode at Γ point (THz)
-0.015
-0.009
-0.009
2.845
2.845
5.560
14.485
15.024
18.533
18.533
18.553
18.553

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 208.76 209.18 5.86 5.36 -32.24 -38.64
electron -7.23 -7.41 2011.44 1916.25

Phonon dispersion

Ge2N2

Other Properties

Property Value
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