Al2Se2

MatHub2d-40-Al2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.01
Free energy (eV) -17.370
Free energy / atom (eV) -4.343

Lattice Parameters (basic)

a, b, c (Å): 3.778 3.778 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.775 3.775 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2Se2
Property Value
Band gap 2.01 eV
E-fermi -3.208 eV
Vacuum level 2.322 eV
VBM -3.489 eV
CBM -1.477 eV
Work function 5.530 eV
Direct gap No

Density of States (DOS)

Al2Se2



Electronic band structure with SOC (PBE+SOC)

Al2Se2
Property Value
Band gap 2.00 eV
E-fermi -3.252 eV
VBM -3.481 eV
CBM -1.484 eV
Free energy (eV) -17.406
Free energy / atom (eV) -4.352

Vacuum potential

Al2Se2
Property Value
Band gap 2.01 eV
E-fermi -3.208 eV
Vacuum level 2.322 eV
VBM -3.489 eV
CBM -1.477 eV
Work function 5.530 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.249 17.495 -0.005
yy 17.495 72.232 0.002
xy -0.005 0.002 27.348
Phonon mode at Γ point (THz)
-0.002
-0.001
0.001
1.795
1.797
3.728
8.486
8.486
8.551
8.551
9.694
13.389

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1600