Pb1Se1

MatHub2d-1852-Pb1Se1

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.21
Free energy (eV) -7.376
Free energy / atom (eV) -3.688

Lattice Parameters (basic)

a, b, c (Å): 4.223 4.223 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.229 4.229 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb1Se1
Property Value
Band gap 0.21 eV
E-fermi -2.853 eV
Vacuum level 0.942 eV
VBM -2.953 eV
CBM -2.743 eV
Work function 3.794 eV
Direct gap Yes

Density of States (DOS)

Pb1Se1



Electronic band structure with SOC (PBE+SOC)

Pb1Se1
Property Value
Band gap 0.20 eV
E-fermi -3.126 eV
VBM -3.223 eV
CBM -3.027 eV
Free energy (eV) -7.855
Free energy / atom (eV) -3.928

Vacuum potential

Pb1Se1
Property Value
Band gap 0.21 eV
E-fermi -2.853 eV
Vacuum level 0.942 eV
VBM -2.953 eV
CBM -2.743 eV
Work function 3.794 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.612 22.653 0.000
yy 22.653 39.612 0.000
xy 0.000 0.000 20.908
Phonon mode at Γ point (THz)
-2.196
-1.737
-1.737
0.002
0.002
0.006

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 41.42 41.33 -3.28 -9.78 -826.04 -92.83
electron -2.87 1.11 200.01 1329.76

Other Properties

Property Value
from where c2db-1501