O2Sn1

MatHub2d-917-O2Sn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.81
Free energy (eV) -17.360
Free energy / atom (eV) -5.787

Lattice Parameters (basic)

a, b, c (Å): 3.094 3.094 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.045 3.045 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Sn1
Property Value
Band gap 0.81 eV
E-fermi -6.091 eV
Vacuum level 2.121 eV
VBM -6.343 eV
CBM -5.530 eV
Work function 8.213 eV
Direct gap No

Density of States (DOS)

O2Sn1



Electronic band structure with SOC (PBE+SOC)

O2Sn1
Property Value
Band gap 0.81 eV
E-fermi -6.008 eV
VBM -6.352 eV
CBM -5.537 eV
Free energy (eV) -17.400
Free energy / atom (eV) -5.800

Vacuum potential

O2Sn1
Property Value
Band gap 0.81 eV
E-fermi -6.091 eV
Vacuum level 2.121 eV
VBM -6.343 eV
CBM -5.530 eV
Work function 8.213 eV

Elastic constant

Cij (N/m) xx yy xy
xx 172.710 63.333 0.000
yy 63.333 172.710 -0.000
xy 0.000 -0.000 54.688
Phonon mode at Γ point (THz)
-0.007
-0.007
0.001
3.524
3.524
11.061
11.061
16.364
19.534

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 163.06 162.90 3.60 3.60 -4.11 -4.12
electron -3.36 -3.43 2098.89 2014.74

Phonon dispersion

O2Sn1

Other Properties

Property Value
from where c2db-625