Sc2Se2

MatHub2d-1053-Sc2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.55
Free energy (eV) -21.287
Free energy / atom (eV) -5.322

Lattice Parameters (basic)

a, b, c (Å): 3.872 3.872 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.903 3.903 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sc2Se2
Property Value
Band gap 0.55 eV
E-fermi -2.661 eV
Vacuum level 2.284 eV
VBM -2.934 eV
CBM -2.384 eV
Work function 4.945 eV
Direct gap No

Density of States (DOS)

Sc2Se2



Electronic band structure with SOC (PBE+SOC)

Sc2Se2
Property Value
Band gap 0.55 eV
E-fermi -2.675 eV
VBM -2.927 eV
CBM -2.381 eV
Free energy (eV) -21.332
Free energy / atom (eV) -5.333

Vacuum potential

Sc2Se2
Property Value
Band gap 0.55 eV
E-fermi -2.661 eV
Vacuum level 2.284 eV
VBM -2.934 eV
CBM -2.384 eV
Work function 4.945 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.941 8.328 -0.000
yy 8.328 40.941 0.000
xy -0.000 0.000 16.307
Phonon mode at Γ point (THz)
-0.416
-0.416
-0.006
-0.002
-0.002
2.245
6.162
6.162
6.257
6.257
7.123
7.804

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1692