Hf1Se2

MatHub2d-670-Hf1Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.64
Free energy (eV) -20.973
Free energy / atom (eV) -6.991

Lattice Parameters (basic)

a, b, c (Å): 3.767 3.767 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.769 3.769 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1Se2
Property Value
Band gap 0.64 eV
E-fermi -3.571 eV
Vacuum level 1.732 eV
VBM -3.780 eV
CBM -3.136 eV
Work function 5.303 eV
Direct gap No

Density of States (DOS)

Hf1Se2



Electronic band structure with SOC (PBE+SOC)

Hf1Se2
Property Value
Band gap 0.45 eV
E-fermi -3.390 eV
VBM -3.630 eV
CBM -3.178 eV
Free energy (eV) -21.676
Free energy / atom (eV) -7.225

Vacuum potential

Hf1Se2
Property Value
Band gap 0.64 eV
E-fermi -3.571 eV
Vacuum level 1.732 eV
VBM -3.780 eV
CBM -3.136 eV
Work function 5.303 eV

Elastic constant

Cij (N/m) xx yy xy
xx 68.773 13.437 0.000
yy 13.437 68.773 0.000
xy 0.000 0.000 27.668
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
2.751
2.751
4.313
4.313
5.698
6.576

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-29