O2Pb2

MatHub2d-1832-O2Pb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.49
Free energy (eV) -21.467
Free energy / atom (eV) -5.367

Lattice Parameters (basic)

a, b, c (Å): 4.004 4.004 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.049 4.049 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O2Pb2
Property Value
Band gap 2.49 eV
E-fermi -2.719 eV
Vacuum level 1.455 eV
VBM -3.026 eV
CBM -0.535 eV
Work function 4.174 eV
Direct gap Yes

Density of States (DOS)

O2Pb2



Electronic band structure with SOC (PBE+SOC)

O2Pb2
Property Value
Band gap 2.43 eV
E-fermi -2.869 eV
VBM -3.098 eV
CBM -0.668 eV
Free energy (eV) -22.217
Free energy / atom (eV) -5.554

Vacuum potential

O2Pb2
Property Value
Band gap 2.49 eV
E-fermi -2.719 eV
Vacuum level 1.455 eV
VBM -3.026 eV
CBM -0.535 eV
Work function 4.174 eV

Elastic constant

Cij (N/m) xx yy xy
xx 26.672 26.752 -0.000
yy 26.752 26.672 0.000
xy -0.000 0.000 27.912
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.004
2.297
2.297
4.180
7.042
7.042
9.792
11.428
11.428
13.644

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 25.62 25.46 2.59 2.38 -2.18 -2.55
electron -3.81 -3.95 48.72 44.91

Other Properties

Property Value
from where JVASP-6007