Br2O2Tl2

MatHub2d-1248-Br2O2Tl2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.89
Free energy (eV) -21.197
Free energy / atom (eV) -3.533

Lattice Parameters (basic)

a, b, c (Å): 3.823 4.249 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.823 4.277 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Tl2
Property Value
Band gap 0.89 eV
E-fermi -4.294 eV
Vacuum level 2.299 eV
VBM -4.595 eV
CBM -3.702 eV
Work function 6.592 eV
Direct gap No

Density of States (DOS)

Br2O2Tl2



Electronic band structure with SOC (PBE+SOC)

Br2O2Tl2
Property Value
Band gap 0.97 eV
E-fermi -4.428 eV
VBM -4.670 eV
CBM -3.704 eV
Free energy (eV) -21.732
Free energy / atom (eV) -3.622

Vacuum potential

Br2O2Tl2
Property Value
Band gap 0.89 eV
E-fermi -4.294 eV
Vacuum level 2.299 eV
VBM -4.595 eV
CBM -3.702 eV
Work function 6.592 eV

Elastic constant

Cij (N/m) xx yy xy
xx 71.601 28.827 0.000
yy 28.827 48.297 0.000
xy 0.000 0.000 24.552
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-389