S1Se1V1

MatHub2d-1014-S1Se1V1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.42
Free energy (eV) -16.368
Free energy / atom (eV) -5.456

Lattice Parameters (basic)

a, b, c (Å): 3.264 3.264 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.294 3.294 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S1Se1V1
Property Value
Band gap 0.42 eV
E-fermi -3.361 eV
Vacuum level 1.940 eV
VBM -3.573 eV
CBM -3.155 eV
Work function 5.301 eV
Direct gap No

Density of States (DOS)

S1Se1V1



Electronic band structure with SOC (PBE+SOC)

S1Se1V1
Property Value
Band gap 0.42 eV
E-fermi -3.339 eV
VBM -3.551 eV
CBM -3.136 eV
Free energy (eV) -16.400
Free energy / atom (eV) -5.467

Vacuum potential

S1Se1V1
Property Value
Band gap 0.42 eV
E-fermi -3.361 eV
Vacuum level 1.940 eV
VBM -3.573 eV
CBM -3.155 eV
Work function 5.301 eV

Elastic constant

Cij (N/m) xx yy xy
xx 86.730 25.710 0.000
yy 25.710 86.730 0.000
xy 0.000 0.000 30.510
Phonon mode at Γ point (THz)
-0.009
-0.009
-0.004
4.246
4.246
7.967
8.992
8.992
10.983

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1462