Pb1Te1

MatHub2d-961-Pb1Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.55
Free energy (eV) -7.110
Free energy / atom (eV) -3.555

Lattice Parameters (basic)

a, b, c (Å): 4.324 4.324 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.330 4.330 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pb1Te1
Property Value
Band gap 1.55 eV
E-fermi -3.316 eV
Vacuum level 2.044 eV
VBM -3.545 eV
CBM -1.998 eV
Work function 5.360 eV
Direct gap Yes

Density of States (DOS)

Pb1Te1



Electronic band structure with SOC (PBE+SOC)

Pb1Te1
Property Value
Band gap 1.07 eV
E-fermi -2.940 eV
VBM -3.185 eV
CBM -2.115 eV
Free energy (eV) -7.705
Free energy / atom (eV) -3.853

Vacuum potential

Pb1Te1
Property Value
Band gap 1.55 eV
E-fermi -3.316 eV
Vacuum level 2.044 eV
VBM -3.545 eV
CBM -1.998 eV
Work function 5.360 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.899 4.088 0.000
yy 4.088 16.899 -0.000
xy 0.000 -0.000 6.405
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
3.297
3.297
4.457

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-701