O2Pb2

MatHub2d-1831-O2Pb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.77
Free energy (eV) -19.563
Free energy / atom (eV) -4.891

Lattice Parameters (basic)

a, b, c (Å): 4.862 4.862 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.871 4.871 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O2Pb2
Property Value
Band gap 0.77 eV
E-fermi -2.216 eV
Vacuum level 0.989 eV
VBM -2.430 eV
CBM -1.664 eV
Work function 3.206 eV
Direct gap No

Density of States (DOS)

O2Pb2



Electronic band structure with SOC (PBE+SOC)

O2Pb2
Property Value
Band gap 0.49 eV
E-fermi -2.243 eV
VBM -2.490 eV
CBM -1.996 eV
Free energy (eV) -20.303
Free energy / atom (eV) -5.076

Vacuum potential

O2Pb2
Property Value
Band gap 0.77 eV
E-fermi -2.216 eV
Vacuum level 0.989 eV
VBM -2.430 eV
CBM -1.664 eV
Work function 3.206 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.937 16.382 0.000
yy 16.382 40.937 0.000
xy 0.000 0.000 17.404
Phonon mode at Γ point (THz)
-6.297
-6.297
-3.207
-3.207
-0.780
-0.017
0.011
0.011
2.846
2.846
3.798
5.029

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-789