O2Sn1

MatHub2d-916-O2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.10
Free energy (eV) -18.980
Free energy / atom (eV) -6.327

Lattice Parameters (basic)

a, b, c (Å): 3.220 3.220 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.161 3.161 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Sn1
Property Value
Band gap 3.10 eV
E-fermi -6.291 eV
Vacuum level 1.853 eV
VBM -6.526 eV
CBM -3.429 eV
Work function 8.144 eV
Direct gap No

Density of States (DOS)

O2Sn1



Electronic band structure with SOC (PBE+SOC)

O2Sn1
Property Value
Band gap 3.10 eV
E-fermi -6.248 eV
VBM -6.534 eV
CBM -3.435 eV
Free energy (eV) -19.018
Free energy / atom (eV) -6.339

Vacuum potential

O2Sn1
Property Value
Band gap 3.10 eV
E-fermi -6.291 eV
Vacuum level 1.853 eV
VBM -6.526 eV
CBM -3.429 eV
Work function 8.144 eV

Elastic constant

Cij (N/m) xx yy xy
xx 144.365 39.030 -0.000
yy 39.030 144.365 0.000
xy -0.000 0.000 52.668
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.005
13.258
13.258
14.332
14.332
15.246
16.695

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 137.03 136.69 4.50 5.31 -6.97 -5.01
electron -5.02 -5.02 2537.43 2531.51

Phonon dispersion

O2Sn1

Other Properties

Property Value
from where c2db-624