O2Sn2

MatHub2d-1838-O2Sn2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.04
Free energy (eV) -22.937
Free energy / atom (eV) -5.734

Lattice Parameters (basic)

a, b, c (Å): 3.822 3.822 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.800 3.800 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O2Sn2
Property Value
Band gap 3.04 eV
E-fermi -3.269 eV
Vacuum level 1.811 eV
VBM -3.579 eV
CBM -0.537 eV
Work function 5.080 eV
Direct gap No

Density of States (DOS)

O2Sn2



Electronic band structure with SOC (PBE+SOC)

O2Sn2
Property Value
Band gap 3.04 eV
E-fermi -3.314 eV
VBM -3.623 eV
CBM -0.582 eV
Free energy (eV) -22.971
Free energy / atom (eV) -5.743

Vacuum potential

O2Sn2
Property Value
Band gap 3.04 eV
E-fermi -3.269 eV
Vacuum level 1.811 eV
VBM -3.579 eV
CBM -0.537 eV
Work function 5.080 eV

Elastic constant

Cij (N/m) xx yy xy
xx 35.734 41.291 0.000
yy 41.291 35.734 0.000
xy 0.000 0.000 37.955
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.002
3.361
3.361
6.267
8.324
8.324
10.428
13.658
13.658
15.682

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 36.41 36.64 2.65 2.64 -8.08 -8.19
electron 2.10 2.11 98.47 97.77

Other Properties

Property Value
from where JVASP-5888