Pb1Se2

MatHub2d-959-Pb1Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.13
Free energy (eV) -10.595
Free energy / atom (eV) -3.532

Lattice Parameters (basic)

a, b, c (Å): 3.999 3.999 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.009 4.009 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pb1Se2
Property Value
Band gap 0.13 eV
E-fermi -4.069 eV
Vacuum level 1.876 eV
VBM -4.141 eV
CBM -4.008 eV
Work function 5.945 eV
Direct gap No

Density of States (DOS)

Pb1Se2



Electronic band structure with SOC (PBE+SOC)

Pb1Se2
Property Value
Band gap 0.07 eV
E-fermi -4.001 eV
VBM -4.033 eV
CBM -3.961 eV
Free energy (eV) -11.082
Free energy / atom (eV) -3.694

Vacuum potential

Pb1Se2
Property Value
Band gap 0.13 eV
E-fermi -4.069 eV
Vacuum level 1.876 eV
VBM -4.141 eV
CBM -4.008 eV
Work function 5.945 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.728 16.292 -0.000
yy 16.292 37.728 -0.000
xy -0.000 -0.000 10.718
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.002
2.428
2.428
2.953
2.953
4.493
5.376

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 41.26 41.75 -3.21 -5.28 -473.24 -177.15
electron -0.33 -3.98 58773.28 410.11

Other Properties

Property Value
from where c2db-568