S2Sn2

MatHub2d-1688-S2Sn2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.81
Free energy (eV) -17.560
Free energy / atom (eV) -4.390

Lattice Parameters (basic)

a, b, c (Å): 3.760 5.767 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.755 5.722 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S2Sn2
Property Value
Band gap 1.81 eV
E-fermi -3.127 eV
Vacuum level 1.559 eV
VBM -3.362 eV
CBM -1.549 eV
Work function 4.686 eV
Direct gap No

Density of States (DOS)

S2Sn2



Electronic band structure with SOC (PBE+SOC)

S2Sn2
Property Value
Band gap 1.80 eV
E-fermi -3.121 eV
VBM -3.364 eV
CBM -1.567 eV
Free energy (eV) -17.648
Free energy / atom (eV) -4.412

Vacuum potential

S2Sn2
Property Value
Band gap 1.81 eV
E-fermi -3.127 eV
Vacuum level 1.559 eV
VBM -3.362 eV
CBM -1.549 eV
Work function 4.686 eV

Elastic constant

Cij (N/m) xx yy xy
xx 27.338 6.822 0.000
yy 6.822 37.625 0.000
xy 0.000 0.000 8.992
Phonon mode at Γ point (THz)
-0.089
-0.014
-0.003
0.728
1.351
1.489
1.932
6.224
6.331
6.425
8.442
9.243

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-19989