Pb1S1

MatHub2d-1851-Pb1S1

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.24
Free energy (eV) -7.952
Free energy / atom (eV) -3.976

Lattice Parameters (basic)

a, b, c (Å): 4.072 4.072 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.073 4.073 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb1S1
Property Value
Band gap 0.24 eV
E-fermi -2.660 eV
Vacuum level 0.976 eV
VBM -2.776 eV
CBM -2.537 eV
Work function 3.636 eV
Direct gap Yes

Density of States (DOS)

Pb1S1



Electronic band structure with SOC (PBE+SOC)

Pb1S1
Property Value
Band gap 0.10 eV
E-fermi -2.923 eV
VBM -2.973 eV
CBM -2.870 eV
Free energy (eV) -8.369
Free energy / atom (eV) -4.185

Vacuum potential

Pb1S1
Property Value
Band gap 0.24 eV
E-fermi -2.660 eV
Vacuum level 0.976 eV
VBM -2.776 eV
CBM -2.537 eV
Work function 3.636 eV

Elastic constant

Cij (N/m) xx yy xy
xx 44.360 24.429 0.000
yy 24.429 44.360 0.000
xy 0.000 0.000 22.315
Phonon mode at Γ point (THz)
-3.639
-2.619
-2.619
0.008
0.008
0.010

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1500