Pb2Te2

MatHub2d-1858-Pb2Te2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.31
Free energy (eV) -14.010
Free energy / atom (eV) -3.502

Lattice Parameters (basic)

a, b, c (Å): 5.567 5.567 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.580 5.580 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Te2
Property Value
Band gap 0.31 eV
E-fermi -3.058 eV
Vacuum level 1.542 eV
VBM -3.217 eV
CBM -2.903 eV
Work function 4.600 eV
Direct gap No

Density of States (DOS)

Pb2Te2



Electronic band structure with SOC (PBE+SOC)

Pb2Te2
Property Value
Band gap 0.23 eV
E-fermi -3.073 eV
VBM -3.185 eV
CBM -2.959 eV
Free energy (eV) -15.175
Free energy / atom (eV) -3.794

Vacuum potential

Pb2Te2
Property Value
Band gap 0.31 eV
E-fermi -3.058 eV
Vacuum level 1.542 eV
VBM -3.217 eV
CBM -2.903 eV
Work function 4.600 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.499 12.477 0.000
yy 12.477 2.499 0.000
xy 0.000 0.000 5.737
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.004
0.873
0.873
1.651
2.058
2.058
2.303
2.385
2.385
2.678

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-792