Hf1Se2

MatHub2d-671-Hf1Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.89
Free energy (eV) -20.449
Free energy / atom (eV) -6.816

Lattice Parameters (basic)

a, b, c (Å): 3.677 3.677 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.672 3.672 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1Se2
Property Value
Band gap 0.89 eV
E-fermi -4.187 eV
Vacuum level 1.858 eV
VBM -4.448 eV
CBM -3.557 eV
Work function 6.044 eV
Direct gap No

Density of States (DOS)

Hf1Se2



Electronic band structure with SOC (PBE+SOC)

Hf1Se2
Property Value
Band gap 0.83 eV
E-fermi -4.153 eV
VBM -4.387 eV
CBM -3.559 eV
Free energy (eV) -21.168
Free energy / atom (eV) -7.056

Vacuum potential

Hf1Se2
Property Value
Band gap 0.89 eV
E-fermi -4.187 eV
Vacuum level 1.858 eV
VBM -4.448 eV
CBM -3.557 eV
Work function 6.044 eV

Elastic constant

Cij (N/m) xx yy xy
xx 78.730 27.731 0.000
yy 27.731 78.730 -0.000
xy 0.000 -0.000 25.500
Phonon mode at Γ point (THz)
-0.001
0.001
0.001
1.950
1.950
4.691
4.691
6.498
6.680

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-498