Se2Sn2

MatHub2d-1893-Se2Sn2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.83
Free energy (eV) -16.322
Free energy / atom (eV) -4.080

Lattice Parameters (basic)

a, b, c (Å): 4.309 4.309 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.284 4.284 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se2Sn2
Property Value
Band gap 0.83 eV
E-fermi -2.071 eV
Vacuum level 1.856 eV
VBM -2.336 eV
CBM -1.508 eV
Work function 3.927 eV
Direct gap No

Density of States (DOS)

Se2Sn2



Electronic band structure with SOC (PBE+SOC)

Se2Sn2
Property Value
Band gap 0.78 eV
E-fermi -2.071 eV
VBM -2.332 eV
CBM -1.548 eV
Free energy (eV) -16.450
Free energy / atom (eV) -4.112

Vacuum potential

Se2Sn2
Property Value
Band gap 0.83 eV
E-fermi -2.071 eV
Vacuum level 1.856 eV
VBM -2.336 eV
CBM -1.508 eV
Work function 3.927 eV

Elastic constant

Cij (N/m) xx yy xy
xx 49.704 28.551 0.000
yy 28.551 49.704 0.000
xy 0.000 0.000 35.494
Phonon mode at Γ point (THz)
-0.510
-0.510
0.001
0.092
0.092
1.251
1.251
1.695
2.857
2.857
5.110
6.001

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 47.29 47.19 -3.27 -8.70 -822.18 -116.09
electron 1.39 -6.92 4259.23 171.57

Phonon dispersion

Se2Sn2

Other Properties

Property Value
from where JVASP-6028