Cd1Te1

MatHub2d-395-Cd1Te1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.26
Free energy (eV) -3.918
Free energy / atom (eV) -1.959

Lattice Parameters (basic)

a, b, c (Å): 4.725 4.725 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.725 4.725 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1Te1
Property Value
Band gap 1.26 eV
E-fermi -4.408 eV
Vacuum level 0.954 eV
VBM -4.635 eV
CBM -3.370 eV
Work function 5.363 eV
Direct gap Yes

Density of States (DOS)

Cd1Te1



Electronic band structure with SOC (PBE+SOC)

Cd1Te1
Property Value
Band gap 1.01 eV
E-fermi -4.159 eV
VBM -4.371 eV
CBM -3.359 eV
Free energy (eV) -4.047
Free energy / atom (eV) -2.024

Vacuum potential

Cd1Te1
Property Value
Band gap 1.26 eV
E-fermi -4.408 eV
Vacuum level 0.954 eV
VBM -4.635 eV
CBM -3.370 eV
Work function 5.363 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.345 11.481 -0.000
yy 11.481 25.345 0.000
xy -0.000 0.000 6.932
Phonon mode at Γ point (THz)
-0.024
-0.008
-0.008
1.827
4.860
4.860

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-8