Ga2S2

MatHub2d-618-Ga2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.40
Free energy (eV) -16.815
Free energy / atom (eV) -4.204

Lattice Parameters (basic)

a, b, c (Å): 3.645 3.645 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.595 3.595 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2S2
Property Value
Band gap 2.40 eV
E-fermi -3.510 eV
Vacuum level 2.358 eV
VBM -3.763 eV
CBM -1.365 eV
Work function 5.868 eV
Direct gap No

Density of States (DOS)

Ga2S2



Electronic band structure with SOC (PBE+SOC)

Ga2S2
Property Value
Band gap 2.39 eV
E-fermi -3.490 eV
VBM -3.763 eV
CBM -1.369 eV
Free energy (eV) -16.828
Free energy / atom (eV) -4.207

Vacuum potential

Ga2S2
Property Value
Band gap 2.40 eV
E-fermi -3.510 eV
Vacuum level 2.358 eV
VBM -3.763 eV
CBM -1.365 eV
Work function 5.868 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.577 20.919 0.000
yy 20.919 85.577 0.000
xy 0.000 0.000 32.329
Phonon mode at Γ point (THz)
-0.003
0.001
0.001
2.080
2.080
5.270
8.630
8.630
8.769
8.769
9.843
10.646

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1627