C2H2

MatHub2d-343-C2H2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.46
Free energy (eV) -25.629
Free energy / atom (eV) -6.407

Lattice Parameters (basic)

a, b, c (Å): 2.539 2.539 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.539 2.539 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2H2
Property Value
Band gap 3.46 eV
E-fermi -3.478 eV
Vacuum level 0.972 eV
VBM -3.707 eV
CBM -0.242 eV
Work function 4.450 eV
Direct gap Yes

Density of States (DOS)

C2H2



Electronic band structure with SOC (PBE+SOC)

C2H2
Property Value
Band gap 3.43 eV
E-fermi -3.421 eV
VBM -3.713 eV
CBM -0.284 eV
Free energy (eV) -25.628
Free energy / atom (eV) -6.407

Vacuum potential

C2H2
Property Value
Band gap 3.46 eV
E-fermi -3.478 eV
Vacuum level 0.972 eV
VBM -3.707 eV
CBM -0.242 eV
Work function 4.450 eV

Elastic constant

Cij (N/m) xx yy xy
xx 249.566 19.857 0.000
yy 19.857 249.566 0.000
xy 0.000 0.000 114.855
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
33.713
33.713
34.747
34.846
34.846
39.808
39.808
86.369
87.617

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1962