S2Tl2

MatHub2d-1030-S2Tl2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.56
Free energy (eV) -13.119
Free energy / atom (eV) -3.280

Lattice Parameters (basic)

a, b, c (Å): 4.057 4.057 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.092 4.092 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Tl2
Property Value
Band gap 0.56 eV
E-fermi -3.528 eV
Vacuum level 2.513 eV
VBM -3.750 eV
CBM -3.186 eV
Work function 6.041 eV
Direct gap No

Density of States (DOS)

S2Tl2



Electronic band structure with SOC (PBE+SOC)

S2Tl2
Property Value
Band gap 0.57 eV
E-fermi -3.528 eV
VBM -3.753 eV
CBM -3.186 eV
Free energy (eV) -13.672
Free energy / atom (eV) -3.418

Vacuum potential

S2Tl2
Property Value
Band gap 0.56 eV
E-fermi -3.528 eV
Vacuum level 2.513 eV
VBM -3.750 eV
CBM -3.186 eV
Work function 6.041 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.393 9.341 -0.000
yy 9.341 39.393 0.000
xy -0.000 0.000 15.026
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.001
0.823
0.823
2.766
5.806
5.806
5.823
5.823
6.638
6.750

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 38.49 38.59 2.44 2.22 -19.82 -24.06
electron -3.82 -3.83 307.40 306.30

Other Properties

Property Value
from where c2db-1707