Pb1Te1

MatHub2d-1853-Pb1Te1

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.21
Free energy (eV) -6.670
Free energy / atom (eV) -3.335

Lattice Parameters (basic)

a, b, c (Å): 4.481 4.481 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.496 4.496 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb1Te1
Property Value
Band gap 0.21 eV
E-fermi -2.961 eV
Vacuum level 1.088 eV
VBM -3.060 eV
CBM -2.852 eV
Work function 4.049 eV
Direct gap Yes

Density of States (DOS)

Pb1Te1



Electronic band structure with SOC (PBE+SOC)

Pb1Te1
Property Value
Band gap 0.24 eV
E-fermi -3.158 eV
VBM -3.274 eV
CBM -3.034 eV
Free energy (eV) -7.286
Free energy / atom (eV) -3.643

Vacuum potential

Pb1Te1
Property Value
Band gap 0.21 eV
E-fermi -2.961 eV
Vacuum level 1.088 eV
VBM -3.060 eV
CBM -2.852 eV
Work function 4.049 eV

Elastic constant

Cij (N/m) xx yy xy
xx 32.956 19.773 -0.000
yy 19.773 32.956 0.000
xy -0.000 0.000 18.555
Phonon mode at Γ point (THz)
-1.544
-1.511
-1.511
0.009
0.010
0.010

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1502