Br2Ge2N2

MatHub2d-1187-Br2Ge2N2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.48
Free energy (eV) -28.977
Free energy / atom (eV) -4.830

Lattice Parameters (basic)

a, b, c (Å): 3.319 3.881 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.327 3.874 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ge2N2
Property Value
Band gap 1.48 eV
E-fermi -3.512 eV
Vacuum level 2.558 eV
VBM -3.842 eV
CBM -2.358 eV
Work function 6.069 eV
Direct gap Yes

Density of States (DOS)

Br2Ge2N2



Electronic band structure with SOC (PBE+SOC)

Br2Ge2N2
Property Value
Band gap 1.48 eV
E-fermi -3.497 eV
VBM -3.834 eV
CBM -2.351 eV
Free energy (eV) -29.049
Free energy / atom (eV) -4.842

Vacuum potential

Br2Ge2N2
Property Value
Band gap 1.48 eV
E-fermi -3.512 eV
Vacuum level 2.558 eV
VBM -3.842 eV
CBM -2.358 eV
Work function 6.069 eV

Elastic constant

Cij (N/m) xx yy xy
xx 153.239 49.081 0.000
yy 49.081 132.135 0.000
xy 0.000 0.000 79.129
Phonon mode at Γ point (THz)
-0.044
-0.012
-0.004
1.408
1.688
1.941
2.784
4.218
4.780
6.939
6.954
8.952
10.674
13.456
14.850
15.440
17.205
23.244

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-50