Cd1Cl2

MatHub2d-389-Cd1Cl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.01
Free energy (eV) -7.375
Free energy / atom (eV) -2.458

Lattice Parameters (basic)

a, b, c (Å): 3.857 3.857 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.891 3.891 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1Cl2
Property Value
Band gap 4.01 eV
E-fermi -6.413 eV
Vacuum level 1.381 eV
VBM -6.684 eV
CBM -2.677 eV
Work function 7.794 eV
Direct gap No

Density of States (DOS)

Cd1Cl2



Electronic band structure with SOC (PBE+SOC)

Cd1Cl2
Property Value
Band gap 3.98 eV
E-fermi -6.354 eV
VBM -6.654 eV
CBM -2.670 eV
Free energy (eV) -7.404
Free energy / atom (eV) -2.468

Vacuum potential

Cd1Cl2
Property Value
Band gap 4.01 eV
E-fermi -6.413 eV
Vacuum level 1.381 eV
VBM -6.684 eV
CBM -2.677 eV
Work function 7.794 eV

Elastic constant

Cij (N/m) xx yy xy
xx 28.664 10.270 0.000
yy 10.270 28.664 0.000
xy 0.000 0.000 9.197
Phonon mode at Γ point (THz)
-0.008
-0.006
-0.006
3.517
3.517
4.249
4.249
6.203
6.668

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 27.99 27.90 -0.88 -2.18 -46.46 -7.52
electron -2.94 -3.10 368.17 331.36

Other Properties

Property Value
from where JVASP-6232