Br2Hf2N2

MatHub2d-1191-Br2Hf2N2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.12
Free energy (eV) -50.069
Free energy / atom (eV) -8.345

Lattice Parameters (basic)

a, b, c (Å): 3.582 4.148 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.574 4.129 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Hf2N2
Property Value
Band gap 2.12 eV
E-fermi -3.506 eV
Vacuum level 2.238 eV
VBM -3.854 eV
CBM -1.732 eV
Work function 5.744 eV
Direct gap Yes

Density of States (DOS)

Br2Hf2N2



Electronic band structure with SOC (PBE+SOC)

Br2Hf2N2
Property Value
Band gap 2.11 eV
E-fermi -3.568 eV
VBM -3.855 eV
CBM -1.745 eV
Free energy (eV) -51.414
Free energy / atom (eV) -8.569

Vacuum potential

Br2Hf2N2
Property Value
Band gap 2.12 eV
E-fermi -3.506 eV
Vacuum level 2.238 eV
VBM -3.854 eV
CBM -1.732 eV
Work function 5.744 eV

Elastic constant

Cij (N/m) xx yy xy
xx 145.195 39.044 0.000
yy 39.044 140.052 0.000
xy 0.000 0.000 70.052
Phonon mode at Γ point (THz)
-0.009
-0.003
-0.001
1.472
1.774
2.449
2.727
3.747
3.883
4.388
6.043
6.872
11.759
12.545
13.246
17.833
18.427
19.797

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-147