Pb1Se2

MatHub2d-960-Pb1Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.89
Free energy (eV) -11.157
Free energy / atom (eV) -3.719

Lattice Parameters (basic)

a, b, c (Å): 4.877 4.877 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.885 4.885 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pb1Se2
Property Value
Band gap 1.89 eV
E-fermi -3.622 eV
Vacuum level 1.171 eV
VBM -3.911 eV
CBM -2.017 eV
Work function 4.793 eV
Direct gap Yes

Density of States (DOS)

Pb1Se2



Electronic band structure with SOC (PBE+SOC)

Pb1Se2
Property Value
Band gap 1.32 eV
E-fermi -3.491 eV
VBM -3.789 eV
CBM -2.473 eV
Free energy (eV) -11.597
Free energy / atom (eV) -3.866

Vacuum potential

Pb1Se2
Property Value
Band gap 1.89 eV
E-fermi -3.622 eV
Vacuum level 1.171 eV
VBM -3.911 eV
CBM -2.017 eV
Work function 4.793 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.899 22.848 0.000
yy 22.848 24.899 -0.000
xy 0.000 -0.000 1.025
Phonon mode at Γ point (THz)
-0.007
0.001
0.001
2.324
2.324
2.587
3.040
3.040
8.220

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-569