Ge2P2

MatHub2d-644-Ge2P2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.22
Free energy (eV) -19.762
Free energy / atom (eV) -4.941

Lattice Parameters (basic)

a, b, c (Å): 3.673 3.673 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.669 3.669 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2P2
Property Value
Band gap 1.22 eV
E-fermi -2.989 eV
Vacuum level 2.502 eV
VBM -3.210 eV
CBM -1.986 eV
Work function 5.491 eV
Direct gap No

Density of States (DOS)

Ge2P2



Electronic band structure with SOC (PBE+SOC)

Ge2P2
Property Value
Band gap 1.22 eV
E-fermi -2.963 eV
VBM -3.201 eV
CBM -1.979 eV
Free energy (eV) -19.780
Free energy / atom (eV) -4.945

Vacuum potential

Ge2P2
Property Value
Band gap 1.22 eV
E-fermi -2.989 eV
Vacuum level 2.502 eV
VBM -3.210 eV
CBM -1.986 eV
Work function 5.491 eV

Elastic constant

Cij (N/m) xx yy xy
xx 107.619 20.859 0.000
yy 20.859 107.619 -0.000
xy 0.000 -0.000 43.380
Phonon mode at Γ point (THz)
-0.026
-0.000
-0.000
2.188
2.188
5.121
10.385
10.394
10.394
10.410
10.410
10.992

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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