Pb1S2

MatHub2d-956-Pb1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.71
Free energy (eV) -11.658
Free energy / atom (eV) -3.886

Lattice Parameters (basic)

a, b, c (Å): 3.848 3.848 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.852 3.852 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pb1S2
Property Value
Band gap 0.71 eV
E-fermi -4.498 eV
Vacuum level 1.998 eV
VBM -4.727 eV
CBM -4.012 eV
Work function 6.496 eV
Direct gap No

Density of States (DOS)

Pb1S2



Electronic band structure with SOC (PBE+SOC)

Pb1S2
Property Value
Band gap 0.73 eV
E-fermi -4.495 eV
VBM -4.729 eV
CBM -4.002 eV
Free energy (eV) -12.070
Free energy / atom (eV) -4.023

Vacuum potential

Pb1S2
Property Value
Band gap 0.71 eV
E-fermi -4.498 eV
Vacuum level 1.998 eV
VBM -4.727 eV
CBM -4.012 eV
Work function 6.496 eV

Elastic constant

Cij (N/m) xx yy xy
xx 49.440 15.691 0.000
yy 15.691 49.440 0.000
xy 0.000 0.000 16.875
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.001
4.283
4.283
4.374
4.374
7.727
8.288

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-566