Sn2Te2

MatHub2d-1081-Sn2Te2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.61
Free energy (eV) -14.993
Free energy / atom (eV) -3.748

Lattice Parameters (basic)

a, b, c (Å): 4.318 4.318 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.300 4.300 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Sn2Te2
Property Value
Band gap 0.61 eV
E-fermi -1.311 eV
Vacuum level 2.887 eV
VBM -1.598 eV
CBM -0.991 eV
Work function 4.198 eV
Direct gap No

Density of States (DOS)

Sn2Te2



Electronic band structure with SOC (PBE+SOC)

Sn2Te2
Property Value
Band gap 0.52 eV
E-fermi -1.279 eV
VBM -1.584 eV
CBM -1.062 eV
Free energy (eV) -15.309
Free energy / atom (eV) -3.827

Vacuum potential

Sn2Te2
Property Value
Band gap 0.61 eV
E-fermi -1.311 eV
Vacuum level 2.887 eV
VBM -1.598 eV
CBM -0.991 eV
Work function 4.198 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.846 13.856 -0.000
yy 13.856 50.846 0.000
xy -0.000 0.000 18.495
Phonon mode at Γ point (THz)
-0.009
-0.008
-0.008
1.458
1.458
1.660
3.648
3.648
3.690
3.690
4.811
5.144

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 52.62 53.17 -7.01 -5.92 -84.32 -119.36
electron -8.42 -8.30 27.20 28.33

Other Properties

Property Value
from where sz.tsinghua-97