Pb2Se2

MatHub2d-1856-Pb2Se2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.46
Free energy (eV) -15.186
Free energy / atom (eV) -3.796

Lattice Parameters (basic)

a, b, c (Å): 5.472 5.472 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.479 5.479 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Se2
Property Value
Band gap 0.46 eV
E-fermi -3.145 eV
Vacuum level 1.257 eV
VBM -3.360 eV
CBM -2.897 eV
Work function 4.402 eV
Direct gap No

Density of States (DOS)

Pb2Se2



Electronic band structure with SOC (PBE+SOC)

Pb2Se2
Property Value
Band gap 0.26 eV
E-fermi -3.249 eV
VBM -3.383 eV
CBM -3.122 eV
Free energy (eV) -16.061
Free energy / atom (eV) -4.015

Vacuum potential

Pb2Se2
Property Value
Band gap 0.46 eV
E-fermi -3.145 eV
Vacuum level 1.257 eV
VBM -3.360 eV
CBM -2.897 eV
Work function 4.402 eV

Elastic constant

Cij (N/m) xx yy xy
xx 0.093 16.510 0.000
yy 16.510 0.093 0.000
xy 0.000 0.000 7.876
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.002
0.733
0.733
1.430
1.941
1.941
2.431
2.431
2.606
2.763

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-791