As2S6Sn1Tl2

MatHub2d-59-As2S6Sn1Tl2

Basic properties

Property Value
Space group (147, 'P-3')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.73
Free energy (eV) -45.915
Free energy / atom (eV) -4.174

Lattice Parameters (basic)

a, b, c (Å): 6.707 6.707 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.695 6.695 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As2S6Sn1Tl2
Property Value
Band gap 1.73 eV
E-fermi -2.739 eV
Vacuum level 1.977 eV
VBM -2.975 eV
CBM -1.250 eV
Work function 4.716 eV
Direct gap No

Density of States (DOS)

As2S6Sn1Tl2



Vacuum potential

As2S6Sn1Tl2
Property Value
Band gap 1.73 eV
E-fermi -2.739 eV
Vacuum level 1.977 eV
VBM -2.975 eV
CBM -1.250 eV
Work function 4.716 eV

Elastic constant

Cij (N/m) xx yy xy
xx 49.403 21.660 -0.000
yy 21.660 49.403 -0.000
xy -0.000 -0.000 13.872
Phonon mode at Γ point (THz)
-0.014
-0.014
0.001
0.876
0.876
1.138
1.255
1.255
1.772
2.098
2.098
2.691
3.429
3.435
3.435
3.552
3.977
4.441
4.441
4.467
4.467
7.029
7.029
7.878
7.878
8.946
9.546
9.546
9.562
9.562
9.807
11.270
11.574

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 48.72 48.17 -2.59 -3.77 -49.78 -23.22
electron -9.92 -10.40 9.99 8.98

Other Properties

Property Value
from where JVASP-19584