Cd1S1

MatHub2d-394-Cd1S1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -5.272
Free energy / atom (eV) -2.636

Lattice Parameters (basic)

a, b, c (Å): 4.243 4.243 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.243 4.243 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cd1S1
Property Value
Band gap 1.76 eV
E-fermi -4.891 eV
Vacuum level 0.633 eV
VBM -5.112 eV
CBM -3.350 eV
Work function 5.525 eV
Direct gap Yes

Density of States (DOS)

Cd1S1



Electronic band structure with SOC (PBE+SOC)

Cd1S1
Property Value
Band gap 1.75 eV
E-fermi -4.879 eV
VBM -5.109 eV
CBM -3.357 eV
Free energy (eV) -5.301
Free energy / atom (eV) -2.651

Vacuum potential

Cd1S1
Property Value
Band gap 1.76 eV
E-fermi -4.891 eV
Vacuum level 0.633 eV
VBM -5.112 eV
CBM -3.350 eV
Work function 5.525 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.586 29.560 0.000
yy 29.560 46.586 -0.000
xy 0.000 -0.000 8.513
Phonon mode at Γ point (THz)
-0.043
-0.005
-0.005
1.380
8.882
8.882

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-7