Br2Cd1

MatHub2d-136-Br2Cd1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.31
Free energy (eV) -6.329
Free energy / atom (eV) -2.110

Lattice Parameters (basic)

a, b, c (Å): 4.062 4.062 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.062 4.062 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Cd1
Property Value
Band gap 3.31 eV
E-fermi -5.715 eV
Vacuum level 1.362 eV
VBM -5.954 eV
CBM -2.645 eV
Work function 7.078 eV
Direct gap No

Density of States (DOS)

Br2Cd1



Electronic band structure with SOC (PBE+SOC)

Br2Cd1
Property Value
Band gap 3.16 eV
E-fermi -5.548 eV
VBM -5.797 eV
CBM -2.638 eV
Free energy (eV) -6.413
Free energy / atom (eV) -2.138

Vacuum potential

Br2Cd1
Property Value
Band gap 3.31 eV
E-fermi -5.715 eV
Vacuum level 1.362 eV
VBM -5.954 eV
CBM -2.645 eV
Work function 7.078 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.794 9.253 0.000
yy 9.253 25.794 0.000
xy 0.000 0.000 8.271
Phonon mode at Γ point (THz)
-0.008
-0.008
-0.001
2.078
2.078
3.045
3.045
3.945
5.069

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 25.63 25.55 -1.66 -3.21 -20.36 -5.39
electron -3.78 -3.82 157.60 154.25

Other Properties

Property Value
from where c2db-859