Pb1Se1

MatHub2d-958-Pb1Se1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.81
Free energy (eV) -7.745
Free energy / atom (eV) -3.873

Lattice Parameters (basic)

a, b, c (Å): 4.078 4.078 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.085 4.085 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pb1Se1
Property Value
Band gap 1.81 eV
E-fermi -3.889 eV
Vacuum level 2.268 eV
VBM -4.181 eV
CBM -2.373 eV
Work function 6.157 eV
Direct gap No

Density of States (DOS)

Pb1Se1



Electronic band structure with SOC (PBE+SOC)

Pb1Se1
Property Value
Band gap 1.59 eV
E-fermi -3.765 eV
VBM -4.023 eV
CBM -2.430 eV
Free energy (eV) -8.228
Free energy / atom (eV) -4.114

Vacuum potential

Pb1Se1
Property Value
Band gap 1.81 eV
E-fermi -3.889 eV
Vacuum level 2.268 eV
VBM -4.181 eV
CBM -2.373 eV
Work function 6.157 eV

Elastic constant

Cij (N/m) xx yy xy
xx 18.815 4.929 0.000
yy 4.929 18.815 -0.000
xy 0.000 -0.000 6.943
Phonon mode at Γ point (THz)
-0.003
-0.001
-0.001
3.979
3.979
5.575

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-700