Ge2N2

MatHub2d-642-Ge2N2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.31
Free energy (eV) -25.120
Free energy / atom (eV) -6.280

Lattice Parameters (basic)

a, b, c (Å): 3.083 3.083 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.078 3.078 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2N2
Property Value
Band gap 1.31 eV
E-fermi -3.451 eV
Vacuum level 2.478 eV
VBM -3.766 eV
CBM -2.458 eV
Work function 5.929 eV
Direct gap No

Density of States (DOS)

Ge2N2



Electronic band structure with SOC (PBE+SOC)

Ge2N2
Property Value
Band gap 1.31 eV
E-fermi -3.491 eV
VBM -3.781 eV
CBM -2.472 eV
Free energy (eV) -25.135
Free energy / atom (eV) -6.284

Vacuum potential

Ge2N2
Property Value
Band gap 1.31 eV
E-fermi -3.451 eV
Vacuum level 2.478 eV
VBM -3.766 eV
CBM -2.458 eV
Work function 5.929 eV

Elastic constant

Cij (N/m) xx yy xy
xx 222.851 58.923 0.000
yy 58.923 222.851 -0.000
xy 0.000 -0.000 81.964
Phonon mode at Γ point (THz)
-0.013
-0.005
-0.005
2.794
2.794
5.594
14.668
15.044
18.763
18.763
18.782
18.782

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 219.52 218.58 4.11 3.45 -71.93 -101.58
electron -8.80 -9.00 796.93 757.76

Other Properties

Property Value
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