Pb2Te2

MatHub2d-1859-Pb2Te2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 1.26
Free energy (eV) -14.741
Free energy / atom (eV) -3.685

Lattice Parameters (basic)

a, b, c (Å): 4.640 4.640 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.643 4.643 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Pb2Te2
Property Value
Band gap 1.26 eV
E-fermi -2.215 eV
Vacuum level 2.060 eV
VBM -2.467 eV
CBM -1.209 eV
Work function 4.275 eV
Direct gap No

Density of States (DOS)

Pb2Te2



Electronic band structure with SOC (PBE+SOC)

Pb2Te2
Property Value
Band gap 0.70 eV
E-fermi -2.111 eV
VBM -2.407 eV
CBM -1.707 eV
Free energy (eV) -15.834
Free energy / atom (eV) -3.958

Vacuum potential

Pb2Te2
Property Value
Band gap 1.26 eV
E-fermi -2.215 eV
Vacuum level 2.060 eV
VBM -2.467 eV
CBM -1.209 eV
Work function 4.275 eV

Elastic constant

Cij (N/m) xx yy xy
xx 39.848 20.891 0.000
yy 20.891 39.848 0.000
xy 0.000 0.000 32.089
Phonon mode at Γ point (THz)
-0.007
-0.007
0.000
0.951
0.951
1.139
1.139
1.288
1.926
1.926
3.203
3.818

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1471