Ge2Se2

MatHub2d-647-Ge2Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.56
Free energy (eV) -17.057
Free energy / atom (eV) -4.264

Lattice Parameters (basic)

a, b, c (Å): 3.793 3.793 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.799 3.799 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge2Se2
Property Value
Band gap 0.56 eV
E-fermi -2.242 eV
Vacuum level 2.289 eV
VBM -2.458 eV
CBM -1.896 eV
Work function 4.531 eV
Direct gap No

Density of States (DOS)

Ge2Se2



Vacuum potential

Ge2Se2
Property Value
Band gap 0.56 eV
E-fermi -2.242 eV
Vacuum level 2.289 eV
VBM -2.458 eV
CBM -1.896 eV
Work function 4.531 eV

Elastic constant

Cij (N/m) xx yy xy
xx 77.431 20.850 0.000
yy 20.850 77.431 -0.000
xy 0.000 -0.000 28.290
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.004
1.872
1.872
2.142
4.824
4.824
4.941
4.941
6.996
7.506

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 79.18 77.14 -6.82 -5.75 -157.77 -216.55
electron -8.80 -8.78 109.94 107.66

Other Properties

Property Value
from where sz.tsinghua-43