Br2Cd1

MatHub2d-137-Br2Cd1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.58
Free energy (eV) -5.959
Free energy / atom (eV) -1.986

Lattice Parameters (basic)

a, b, c (Å): 3.914 3.914 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.921 3.921 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Cd1
Property Value
Band gap 2.58 eV
E-fermi -5.400 eV
Vacuum level 1.495 eV
VBM -5.665 eV
CBM -3.084 eV
Work function 6.896 eV
Direct gap Yes

Density of States (DOS)

Br2Cd1



Electronic band structure with SOC (PBE+SOC)

Br2Cd1
Property Value
Band gap 2.41 eV
E-fermi -5.210 eV
VBM -5.495 eV
CBM -3.087 eV
Free energy (eV) -6.045
Free energy / atom (eV) -2.015

Vacuum potential

Br2Cd1
Property Value
Band gap 2.58 eV
E-fermi -5.400 eV
Vacuum level 1.495 eV
VBM -5.665 eV
CBM -3.084 eV
Work function 6.896 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.503 13.789 -0.000
yy 13.789 37.503 -0.000
xy -0.000 -0.000 11.857
Phonon mode at Γ point (THz)
-1.231
-1.231
-0.016
-0.016
-0.005
2.683
2.683
4.707
5.267

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-982