Ge2S2

MatHub2d-646-Ge2S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.73
Free energy (eV) -18.306
Free energy / atom (eV) -4.577

Lattice Parameters (basic)

a, b, c (Å): 3.636 3.636 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.646 3.646 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2S2
Property Value
Band gap 0.73 eV
E-fermi -2.287 eV
Vacuum level 2.462 eV
VBM -2.505 eV
CBM -1.775 eV
Work function 4.748 eV
Direct gap No

Density of States (DOS)

Ge2S2



Electronic band structure with SOC (PBE+SOC)

Ge2S2
Property Value
Band gap 0.72 eV
E-fermi -2.267 eV
VBM -2.507 eV
CBM -1.785 eV
Free energy (eV) -18.323
Free energy / atom (eV) -4.581

Vacuum potential

Ge2S2
Property Value
Band gap 0.73 eV
E-fermi -2.287 eV
Vacuum level 2.462 eV
VBM -2.505 eV
CBM -1.775 eV
Work function 4.748 eV

Elastic constant

Cij (N/m) xx yy xy
xx 82.393 26.350 0.000
yy 26.350 82.393 -0.000
xy 0.000 -0.000 28.021
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.005
2.350
2.350
2.700
6.411
6.411
6.571
6.571
9.403
9.985

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 83.58 83.71 -7.47 -6.67 -124.80 -156.83
electron -9.38 -9.47 44.49 43.62

Other Properties

Property Value
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