Ga2I2Se2

MatHub2d-1480-Ga2I2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.84
Free energy (eV) -18.379
Free energy / atom (eV) -3.063

Lattice Parameters (basic)

a, b, c (Å): 3.836 5.385 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.810 5.337 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ga2I2Se2
Property Value
Band gap 0.84 eV
E-fermi -3.056 eV
Vacuum level 2.450 eV
VBM -3.346 eV
CBM -2.508 eV
Work function 5.506 eV
Direct gap No

Density of States (DOS)

Ga2I2Se2



Electronic band structure with SOC (PBE+SOC)

Ga2I2Se2
Property Value
Band gap 0.85 eV
E-fermi -3.074 eV
VBM -3.311 eV
CBM -2.461 eV
Free energy (eV) -18.722
Free energy / atom (eV) -3.120

Vacuum potential

Ga2I2Se2
Property Value
Band gap 0.84 eV
E-fermi -3.056 eV
Vacuum level 2.450 eV
VBM -3.346 eV
CBM -2.508 eV
Work function 5.506 eV

Elastic constant

Cij (N/m) xx yy xy
xx 84.203 14.827 0.000
yy 14.827 37.693 0.000
xy 0.000 0.000 21.056
Phonon mode at Γ point (THz)
-1.202
-0.285
-0.015
-0.001
0.006
0.462
1.272
1.465
1.624
1.865
2.019
4.344
4.370
4.839
4.997
5.912
6.438
6.919

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-143