Pb2S2

MatHub2d-1855-Pb2S2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.67
Free energy (eV) -17.303
Free energy / atom (eV) -4.326

Lattice Parameters (basic)

a, b, c (Å): 4.242 4.242 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.243 4.243 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2S2
Property Value
Band gap 1.67 eV
E-fermi -2.374 eV
Vacuum level 1.792 eV
VBM -2.640 eV
CBM -0.975 eV
Work function 4.166 eV
Direct gap No

Density of States (DOS)

Pb2S2



Electronic band structure with SOC (PBE+SOC)

Pb2S2
Property Value
Band gap 1.33 eV
E-fermi -2.370 eV
VBM -2.665 eV
CBM -1.332 eV
Free energy (eV) -18.089
Free energy / atom (eV) -4.522

Vacuum potential

Pb2S2
Property Value
Band gap 1.67 eV
E-fermi -2.374 eV
Vacuum level 1.792 eV
VBM -2.640 eV
CBM -0.975 eV
Work function 4.166 eV

Elastic constant

Cij (N/m) xx yy xy
xx 49.943 25.161 0.000
yy 25.161 49.943 0.000
xy 0.000 0.000 32.262
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.002
0.994
0.994
1.188
1.188
1.879
4.114
4.114
6.091
7.779

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 50.55 49.78 -3.20 -7.77 -265.38 -44.28
electron 1.07 -8.10 4581.79 78.05

Phonon dispersion

Pb2S2

Other Properties

Property Value
from where c2db-1469