Pb2Se2

MatHub2d-1857-Pb2Se2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.29
Free energy (eV) -16.105
Free energy / atom (eV) -4.026

Lattice Parameters (basic)

a, b, c (Å): 4.405 4.405 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.411 4.411 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Se2
Property Value
Band gap 1.29 eV
E-fermi -2.465 eV
Vacuum level 1.752 eV
VBM -2.723 eV
CBM -1.432 eV
Work function 4.218 eV
Direct gap No

Density of States (DOS)

Pb2Se2



Electronic band structure with SOC (PBE+SOC)

Pb2Se2
Property Value
Band gap 0.94 eV
E-fermi -2.486 eV
VBM -2.728 eV
CBM -1.784 eV
Free energy (eV) -16.973
Free energy / atom (eV) -4.243

Vacuum potential

Pb2Se2
Property Value
Band gap 1.29 eV
E-fermi -2.465 eV
Vacuum level 1.752 eV
VBM -2.723 eV
CBM -1.432 eV
Work function 4.218 eV

Elastic constant

Cij (N/m) xx yy xy
xx 47.292 25.466 -0.000
yy 25.466 47.292 -0.000
xy -0.000 -0.000 31.662
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.002
0.961
0.961
0.981
0.981
1.483
2.475
2.475
4.004
4.956

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1470