Se2Sn1

MatHub2d-1057-Se2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.88
Free energy (eV) -12.125
Free energy / atom (eV) -4.042

Lattice Parameters (basic)

a, b, c (Å): 3.861 3.861 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.827 3.827 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2Sn1
Property Value
Band gap 0.88 eV
E-fermi -3.759 eV
Vacuum level 1.998 eV
VBM -4.028 eV
CBM -3.150 eV
Work function 5.757 eV
Direct gap No

Density of States (DOS)

Se2Sn1



Electronic band structure with SOC (PBE+SOC)

Se2Sn1
Property Value
Band gap 0.88 eV
E-fermi -3.736 eV
VBM -4.020 eV
CBM -3.142 eV
Free energy (eV) -12.215
Free energy / atom (eV) -4.072

Vacuum potential

Se2Sn1
Property Value
Band gap 0.88 eV
E-fermi -3.759 eV
Vacuum level 1.998 eV
VBM -4.028 eV
CBM -3.150 eV
Work function 5.757 eV

Elastic constant

Cij (N/m) xx yy xy
xx 63.147 15.550 0.000
yy 15.550 63.147 0.000
xy 0.000 0.000 23.798
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.002
3.350
3.350
4.481
4.481
5.526
7.729

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 62.43 62.24 -3.39 -6.07 -81.44 -25.34
electron -0.57 -5.35 13288.35 150.48

Phonon dispersion

Se2Sn1

Other Properties

Property Value
from where JVASP-762