Se2Tl2

MatHub2d-1065-Se2Tl2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.48
Free energy (eV) -12.150
Free energy / atom (eV) -3.037

Lattice Parameters (basic)

a, b, c (Å): 4.223 4.223 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.241 4.241 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2Tl2
Property Value
Band gap 0.48 eV
E-fermi -3.257 eV
Vacuum level 2.330 eV
VBM -3.515 eV
CBM -3.034 eV
Work function 5.587 eV
Direct gap No

Density of States (DOS)

Se2Tl2



Electronic band structure with SOC (PBE+SOC)

Se2Tl2
Property Value
Band gap 0.45 eV
E-fermi -3.263 eV
VBM -3.483 eV
CBM -3.030 eV
Free energy (eV) -12.766
Free energy / atom (eV) -3.191

Vacuum potential

Se2Tl2
Property Value
Band gap 0.48 eV
E-fermi -3.257 eV
Vacuum level 2.330 eV
VBM -3.515 eV
CBM -3.034 eV
Work function 5.587 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.326 7.900 0.000
yy 7.900 34.326 -0.000
xy 0.000 -0.000 13.213
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.000
0.727
0.727
2.347
3.846
3.846
3.923
3.923
4.527
4.826

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 34.29 34.83 1.91 1.47 -28.51 -49.03
electron -4.04 -4.25 226.04 207.56

Other Properties

Property Value
from where c2db-1708