Ga2Se2

MatHub2d-622-Ga2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.87
Free energy (eV) -15.223
Free energy / atom (eV) -3.806

Lattice Parameters (basic)

a, b, c (Å): 3.824 3.824 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.797 3.797 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2Se2
Property Value
Band gap 1.87 eV
E-fermi -3.293 eV
Vacuum level 2.167 eV
VBM -3.575 eV
CBM -1.706 eV
Work function 5.461 eV
Direct gap No

Density of States (DOS)

Ga2Se2



Electronic band structure with SOC (PBE+SOC)

Ga2Se2
Property Value
Band gap 1.85 eV
E-fermi -3.263 eV
VBM -3.555 eV
CBM -1.706 eV
Free energy (eV) -15.273
Free energy / atom (eV) -3.818

Vacuum potential

Ga2Se2
Property Value
Band gap 1.87 eV
E-fermi -3.293 eV
Vacuum level 2.167 eV
VBM -3.575 eV
CBM -1.706 eV
Work function 5.461 eV

Elastic constant

Cij (N/m) xx yy xy
xx 70.962 16.720 -0.000
yy 16.720 70.962 0.000
xy -0.000 0.000 27.121
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
1.643
1.643
3.700
6.071
6.071
6.234
6.234
7.116
8.973

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1628