Cl2Zn1

MatHub2d-462-Cl2Zn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 5.05
Free energy (eV) -7.750
Free energy / atom (eV) -2.583

Lattice Parameters (basic)

a, b, c (Å): 3.599 3.599 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.529 3.529 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Zn1
Property Value
Band gap 5.05 eV
E-fermi -6.141 eV
Vacuum level 1.464 eV
VBM -6.408 eV
CBM -1.357 eV
Work function 7.605 eV
Direct gap No

Density of States (DOS)

Cl2Zn1



Electronic band structure with SOC (PBE+SOC)

Cl2Zn1
Property Value
Band gap 5.06 eV
E-fermi -6.176 eV
VBM -6.416 eV
CBM -1.359 eV
Free energy (eV) -7.756
Free energy / atom (eV) -2.585

Vacuum potential

Cl2Zn1
Property Value
Band gap 5.05 eV
E-fermi -6.141 eV
Vacuum level 1.464 eV
VBM -6.408 eV
CBM -1.357 eV
Work function 7.605 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.302 16.634 0.000
yy 16.634 46.302 0.000
xy 0.000 0.000 14.834
Phonon mode at Γ point (THz)
-0.011
-0.007
-0.007
3.949
3.949
4.742
4.742
7.594
8.360

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 43.39 43.52 -2.56 -4.22 -22.71 -8.35
electron -7.33 -6.98 35.84 39.62

Other Properties

Property Value
from where c2db-960