Br2In2O2

MatHub2d-1200-Br2In2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.40
Free energy (eV) -25.964
Free energy / atom (eV) -4.327

Lattice Parameters (basic)

a, b, c (Å): 3.674 4.120 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.659 4.114 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2In2O2
Property Value
Band gap 2.40 eV
E-fermi -4.256 eV
Vacuum level 2.547 eV
VBM -4.546 eV
CBM -2.147 eV
Work function 6.803 eV
Direct gap No

Density of States (DOS)

Br2In2O2



Electronic band structure with SOC (PBE+SOC)

Br2In2O2
Property Value
Band gap 2.37 eV
E-fermi -4.251 eV
VBM -4.524 eV
CBM -2.157 eV
Free energy (eV) -26.080
Free energy / atom (eV) -4.347

Vacuum potential

Br2In2O2
Property Value
Band gap 2.40 eV
E-fermi -4.256 eV
Vacuum level 2.547 eV
VBM -4.546 eV
CBM -2.147 eV
Work function 6.803 eV

Elastic constant

Cij (N/m) xx yy xy
xx 96.733 31.219 0.000
yy 31.219 84.649 0.000
xy 0.000 0.000 34.790
Phonon mode at Γ point (THz)
-0.009
-0.007
-0.006
1.206
1.608
1.927
3.141
3.517
4.083
4.416
6.029
6.864
8.156
9.669
12.216
13.398
13.718
17.806

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-173