Br2Ir2Se2

MatHub2d-1206-Br2Ir2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.35
Free energy (eV) -24.832
Free energy / atom (eV) -4.139

Lattice Parameters (basic)

a, b, c (Å): 3.730 4.924 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.721 4.917 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ir2Se2
Property Value
Band gap 0.35 eV
E-fermi -3.127 eV
Vacuum level 2.295 eV
VBM -3.300 eV
CBM -2.950 eV
Work function 5.423 eV
Direct gap Yes

Density of States (DOS)

Br2Ir2Se2



Electronic band structure with SOC (PBE+SOC)

Br2Ir2Se2
Property Value
Band gap 0.49 eV
E-fermi -3.102 eV
VBM -3.316 eV
CBM -2.827 eV
Free energy (eV) -25.739
Free energy / atom (eV) -4.290

Vacuum potential

Br2Ir2Se2
Property Value
Band gap 0.35 eV
E-fermi -3.127 eV
Vacuum level 2.295 eV
VBM -3.300 eV
CBM -2.950 eV
Work function 5.423 eV

Elastic constant

Cij (N/m) xx yy xy
xx 95.393 10.941 0.000
yy 10.941 139.372 0.000
xy 0.000 0.000 23.765
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
1.371
1.927
2.441
3.387
4.427
4.724
4.727
5.454
5.566
5.671
6.915
7.053
7.085
7.358
7.743

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-187