Br2Hf2N2

MatHub2d-153-Br2Hf2N2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.02
Free energy (eV) -49.990
Free energy / atom (eV) -8.332

Lattice Parameters (basic)

a, b, c (Å): 3.615 3.615 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.626 3.626 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Hf2N2
Property Value
Band gap 2.02 eV
E-fermi -2.946 eV
Vacuum level 2.967 eV
VBM -3.269 eV
CBM -1.254 eV
Work function 5.913 eV
Direct gap No

Density of States (DOS)

Br2Hf2N2



Electronic band structure with SOC (PBE+SOC)

Br2Hf2N2
Property Value
Band gap 1.96 eV
E-fermi -3.017 eV
VBM -3.266 eV
CBM -1.306 eV
Free energy (eV) -51.336
Free energy / atom (eV) -8.556

Vacuum potential

Br2Hf2N2
Property Value
Band gap 2.02 eV
E-fermi -2.946 eV
Vacuum level 2.967 eV
VBM -3.269 eV
CBM -1.254 eV
Work function 5.913 eV

Elastic constant

Cij (N/m) xx yy xy
xx 164.457 70.738 0.000
yy 70.738 164.457 -0.000
xy 0.000 -0.000 46.860
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
2.308
2.308
2.982
2.982
3.682
3.683
3.683
5.476
6.549
15.039
15.039
17.522
17.522
17.591
18.987

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6814