Hf1S1Se1

MatHub2d-667-Hf1S1Se1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.98
Free energy (eV) -21.367
Free energy / atom (eV) -7.122

Lattice Parameters (basic)

a, b, c (Å): 3.610 3.610 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.603 3.603 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1S1Se1
Property Value
Band gap 0.98 eV
E-fermi -4.315 eV
Vacuum level 1.911 eV
VBM -4.590 eV
CBM -3.611 eV
Work function 6.226 eV
Direct gap No

Density of States (DOS)

Hf1S1Se1



Electronic band structure with SOC (PBE+SOC)

Hf1S1Se1
Property Value
Band gap 0.90 eV
E-fermi -4.192 eV
VBM -4.540 eV
CBM -3.643 eV
Free energy (eV) -22.056
Free energy / atom (eV) -7.352

Vacuum potential

Hf1S1Se1
Property Value
Band gap 0.98 eV
E-fermi -4.315 eV
Vacuum level 1.911 eV
VBM -4.590 eV
CBM -3.611 eV
Work function 6.226 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.381 30.436 0.000
yy 30.436 85.381 -0.000
xy 0.000 -0.000 27.472
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
2.345
2.345
6.194
6.194
6.918
9.749

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1457