Te2Tl2

MatHub2d-1089-Te2Tl2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.42
Free energy (eV) -11.028
Free energy / atom (eV) -2.757

Lattice Parameters (basic)

a, b, c (Å): 4.511 4.511 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.538 4.538 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te2Tl2
Property Value
Band gap 0.42 eV
E-fermi -2.584 eV
Vacuum level 2.550 eV
VBM -2.797 eV
CBM -2.376 eV
Work function 5.134 eV
Direct gap No

Density of States (DOS)

Te2Tl2



Electronic band structure with SOC (PBE+SOC)

Te2Tl2
Property Value
Band gap 0.33 eV
E-fermi -2.482 eV
VBM -2.647 eV
CBM -2.320 eV
Free energy (eV) -11.855
Free energy / atom (eV) -2.964

Vacuum potential

Te2Tl2
Property Value
Band gap 0.42 eV
E-fermi -2.584 eV
Vacuum level 2.550 eV
VBM -2.797 eV
CBM -2.376 eV
Work function 5.134 eV

Elastic constant

Cij (N/m) xx yy xy
xx 28.170 5.937 -0.000
yy 5.937 28.170 0.000
xy -0.000 0.000 11.116
Phonon mode at Γ point (THz)
-0.003
-0.000
-0.000
0.644
0.644
1.955
3.055
3.055
3.177
3.177
3.537
4.100

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 26.73 27.46 1.58 1.31 -43.48 -65.35
electron -4.30 -4.39 137.22 135.28

Other Properties

Property Value
from where c2db-1709