S2Sn2

MatHub2d-1023-S2Sn2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.72
Free energy (eV) -17.591
Free energy / atom (eV) -4.398

Lattice Parameters (basic)

a, b, c (Å): 3.927 3.927 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.914 3.914 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2Sn2
Property Value
Band gap 0.72 eV
E-fermi -2.009 eV
Vacuum level 2.817 eV
VBM -2.287 eV
CBM -1.572 eV
Work function 4.827 eV
Direct gap No

Density of States (DOS)

S2Sn2



Electronic band structure with SOC (PBE+SOC)

S2Sn2
Property Value
Band gap 0.69 eV
E-fermi -2.055 eV
VBM -2.285 eV
CBM -1.598 eV
Free energy (eV) -17.683
Free energy / atom (eV) -4.421

Vacuum potential

S2Sn2
Property Value
Band gap 0.72 eV
E-fermi -2.009 eV
Vacuum level 2.817 eV
VBM -2.287 eV
CBM -1.572 eV
Work function 4.827 eV

Elastic constant

Cij (N/m) xx yy xy
xx 57.693 21.314 -0.000
yy 21.314 57.693 0.000
xy -0.000 0.000 18.189
Phonon mode at Γ point (THz)
-0.017
-0.017
-0.010
1.982
1.982
2.357
6.042
6.042
6.353
6.353
8.042
8.541

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 59.26 62.43 -5.51 -4.73 -148.95 -212.71
electron -6.62 -6.56 89.38 95.98

Other Properties

Property Value
from where sz.tsinghua-96