Br2N2Th2

MatHub2d-1743-Br2N2Th2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.69
Free energy (eV) -46.631
Free energy / atom (eV) -7.772

Lattice Parameters (basic)

a, b, c (Å): 4.049 4.049 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.047 4.047 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2N2Th2
Property Value
Band gap 2.69 eV
E-fermi -2.912 eV
Vacuum level 2.674 eV
VBM -3.131 eV
CBM -0.439 eV
Work function 5.586 eV
Direct gap No

Density of States (DOS)

Br2N2Th2



Electronic band structure with SOC (PBE+SOC)

Br2N2Th2
Property Value
Band gap 2.66 eV
E-fermi -2.829 eV
VBM -3.182 eV
CBM -0.517 eV
Free energy (eV) -49.463
Free energy / atom (eV) -8.244

Vacuum potential

Br2N2Th2
Property Value
Band gap 2.69 eV
E-fermi -2.912 eV
Vacuum level 2.674 eV
VBM -3.131 eV
CBM -0.439 eV
Work function 5.586 eV

Elastic constant

Cij (N/m) xx yy xy
xx 122.550 26.934 0.000
yy 26.934 122.550 -0.000
xy 0.000 -0.000 56.152
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.004
1.631
1.631
1.716
1.716
2.994
3.296
3.296
3.617
5.484
11.155
11.155
11.269
16.505
16.505
18.487

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6280