Cl2S2Tl2

MatHub2d-1405-Cl2S2Tl2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.12
Free energy (eV) -18.021
Free energy / atom (eV) -3.003

Lattice Parameters (basic)

a, b, c (Å): 4.090 4.226 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.101 4.235 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2S2Tl2
Property Value
Band gap 0.12 eV
E-fermi -3.426 eV
Vacuum level 2.804 eV
VBM -3.496 eV
CBM -3.381 eV
Work function 6.231 eV
Direct gap No

Density of States (DOS)

Cl2S2Tl2



Electronic band structure with SOC (PBE+SOC)

Cl2S2Tl2
Property Value
Band gap 0.13 eV
E-fermi -3.423 eV
VBM -3.498 eV
CBM -3.369 eV
Free energy (eV) -18.550
Free energy / atom (eV) -3.092

Vacuum potential

Cl2S2Tl2
Property Value
Band gap 0.12 eV
E-fermi -3.426 eV
Vacuum level 2.804 eV
VBM -3.496 eV
CBM -3.381 eV
Work function 6.231 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.376 -3.354 0.000
yy -3.354 33.577 0.000
xy 0.000 0.000 3.098
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-394