Ga2S2

MatHub2d-617-Ga2S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.44
Free energy (eV) -16.793
Free energy / atom (eV) -4.198

Lattice Parameters (basic)

a, b, c (Å): 3.623 3.623 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.604 3.604 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2S2
Property Value
Band gap 2.44 eV
E-fermi -3.489 eV
Vacuum level 2.363 eV
VBM -3.739 eV
CBM -1.303 eV
Work function 5.852 eV
Direct gap No

Density of States (DOS)

Ga2S2



Electronic band structure with SOC (PBE+SOC)

Ga2S2
Property Value
Band gap 2.43 eV
E-fermi -3.438 eV
VBM -3.742 eV
CBM -1.308 eV
Free energy (eV) -16.806
Free energy / atom (eV) -4.202

Vacuum potential

Ga2S2
Property Value
Band gap 2.44 eV
E-fermi -3.489 eV
Vacuum level 2.363 eV
VBM -3.739 eV
CBM -1.303 eV
Work function 5.852 eV

Elastic constant

Cij (N/m) xx yy xy
xx 81.893 21.250 0.000
yy 21.250 81.893 -0.000
xy 0.000 -0.000 30.321
Phonon mode at Γ point (THz)
-0.008
-0.003
-0.003
2.100
2.100
5.232
8.559
8.559
8.685
8.685
9.791
10.650

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-7054