Ga2Se2

MatHub2d-621-Ga2Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.73
Free energy (eV) -15.208
Free energy / atom (eV) -3.802

Lattice Parameters (basic)

a, b, c (Å): 3.827 3.827 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.809 3.809 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ga2Se2
Property Value
Band gap 1.73 eV
E-fermi -3.325 eV
Vacuum level 2.152 eV
VBM -3.552 eV
CBM -1.826 eV
Work function 5.477 eV
Direct gap No

Density of States (DOS)

Ga2Se2



Electronic band structure with SOC (PBE+SOC)

Ga2Se2
Property Value
Band gap 1.71 eV
E-fermi -3.281 eV
VBM -3.542 eV
CBM -1.827 eV
Free energy (eV) -15.258
Free energy / atom (eV) -3.815

Vacuum potential

Ga2Se2
Property Value
Band gap 1.73 eV
E-fermi -3.325 eV
Vacuum level 2.152 eV
VBM -3.552 eV
CBM -1.826 eV
Work function 5.477 eV

Elastic constant

Cij (N/m) xx yy xy
xx 67.629 17.072 -0.000
yy 17.072 67.629 0.000
xy -0.000 0.000 25.279
Phonon mode at Γ point (THz)
-0.010
-0.005
-0.005
1.659
1.659
3.662
6.023
6.023
6.186
6.186
7.071
9.011

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 68.18 68.12 2.11 1.87 -63.38 -80.28
electron -9.23 -9.22 177.62 177.77

Other Properties

Property Value
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