Al2S2

MatHub2d-39-Al2S2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.10
Free energy (eV) -19.258
Free energy / atom (eV) -4.815

Lattice Parameters (basic)

a, b, c (Å): 3.584 3.584 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.578 3.578 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al2S2
Property Value
Band gap 2.10 eV
E-fermi -3.401 eV
Vacuum level 2.528 eV
VBM -3.625 eV
CBM -1.525 eV
Work function 5.928 eV
Direct gap No

Density of States (DOS)

Al2S2



Electronic band structure with SOC (PBE+SOC)

Al2S2
Property Value
Band gap 2.10 eV
E-fermi -3.385 eV
VBM -3.644 eV
CBM -1.544 eV
Free energy (eV) -19.260
Free energy / atom (eV) -4.815

Vacuum potential

Al2S2
Property Value
Band gap 2.10 eV
E-fermi -3.401 eV
Vacuum level 2.528 eV
VBM -3.625 eV
CBM -1.525 eV
Work function 5.928 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.471 21.156 -0.000
yy 21.156 85.471 0.000
xy -0.000 0.000 32.158
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
2.498
2.498
5.744
10.766
10.766
10.803
10.803
12.158
14.620

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1599