Cl2O2Tl2

MatHub2d-1384-Cl2O2Tl2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.97
Free energy (eV) -22.071
Free energy / atom (eV) -3.679

Lattice Parameters (basic)

a, b, c (Å): 3.714 4.295 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.720 4.323 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2O2Tl2
Property Value
Band gap 0.97 eV
E-fermi -4.829 eV
Vacuum level 2.391 eV
VBM -5.054 eV
CBM -4.085 eV
Work function 7.220 eV
Direct gap No

Density of States (DOS)

Cl2O2Tl2



Electronic band structure with SOC (PBE+SOC)

Cl2O2Tl2
Property Value
Band gap 0.98 eV
E-fermi -4.773 eV
VBM -5.064 eV
CBM -4.086 eV
Free energy (eV) -22.536
Free energy / atom (eV) -3.756

Vacuum potential

Cl2O2Tl2
Property Value
Band gap 0.97 eV
E-fermi -4.829 eV
Vacuum level 2.391 eV
VBM -5.054 eV
CBM -4.085 eV
Work function 7.220 eV

Elastic constant

Cij (N/m) xx yy xy
xx 73.179 26.458 0.000
yy 26.458 47.269 0.000
xy 0.000 0.000 24.558
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-393