O2Pb1

MatHub2d-896-O2Pb1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.24
Free energy (eV) -15.637
Free energy / atom (eV) -5.212

Lattice Parameters (basic)

a, b, c (Å): 3.402 3.402 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.418 3.418 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O2Pb1
Property Value
Band gap 1.24 eV
E-fermi -6.114 eV
Vacuum level 1.641 eV
VBM -6.395 eV
CBM -5.151 eV
Work function 7.755 eV
Direct gap No

Density of States (DOS)

O2Pb1



Electronic band structure with SOC (PBE+SOC)

O2Pb1
Property Value
Band gap 1.25 eV
E-fermi -6.111 eV
VBM -6.408 eV
CBM -5.154 eV
Free energy (eV) -16.000
Free energy / atom (eV) -5.333

Vacuum potential

O2Pb1
Property Value
Band gap 1.24 eV
E-fermi -6.114 eV
Vacuum level 1.641 eV
VBM -6.395 eV
CBM -5.151 eV
Work function 7.755 eV

Elastic constant

Cij (N/m) xx yy xy
xx 85.825 32.654 -0.000
yy 32.654 85.825 -0.000
xy -0.000 -0.000 26.585
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.004
9.223
9.223
10.248
10.248
12.041
12.279

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 84.22 84.26 4.55 3.89 -0.82 -1.13
electron -1.63 -1.74 4888.21 4334.53

Phonon dispersion

O2Pb1

Other Properties

Property Value
from where c2db-564