Te1Zn1

MatHub2d-1085-Te1Zn1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.87
Free energy (eV) -4.087
Free energy / atom (eV) -2.043

Lattice Parameters (basic)

a, b, c (Å): 4.424 4.424 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.372 4.372 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Te1Zn1
Property Value
Band gap 1.87 eV
E-fermi -4.484 eV
Vacuum level 0.544 eV
VBM -4.738 eV
CBM -2.871 eV
Work function 5.028 eV
Direct gap No

Density of States (DOS)

Te1Zn1



Electronic band structure with SOC (PBE+SOC)

Te1Zn1
Property Value
Band gap 1.64 eV
E-fermi -4.244 eV
VBM -4.488 eV
CBM -2.846 eV
Free energy (eV) -4.185
Free energy / atom (eV) -2.093

Vacuum potential

Te1Zn1
Property Value
Band gap 1.87 eV
E-fermi -4.484 eV
Vacuum level 0.544 eV
VBM -4.738 eV
CBM -2.871 eV
Work function 5.028 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.200 12.770 0.000
yy 12.770 34.200 -0.000
xy 0.000 -0.000 10.715
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.003
1.990
6.657
6.657

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-78