C2F2

MatHub2d-328-C2F2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.09
Free energy (eV) -25.203
Free energy / atom (eV) -6.301

Lattice Parameters (basic)

a, b, c (Å): 2.596 2.596 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.604 2.604 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2F2
Property Value
Band gap 3.09 eV
E-fermi -5.766 eV
Vacuum level 1.844 eV
VBM -5.983 eV
CBM -2.891 eV
Work function 7.611 eV
Direct gap Yes

Density of States (DOS)

C2F2



Electronic band structure with SOC (PBE+SOC)

C2F2
Property Value
Band gap 3.08 eV
E-fermi -5.757 eV
VBM -5.979 eV
CBM -2.900 eV
Free energy (eV) -25.203
Free energy / atom (eV) -6.301

Vacuum potential

C2F2
Property Value
Band gap 3.09 eV
E-fermi -5.766 eV
Vacuum level 1.844 eV
VBM -5.983 eV
CBM -2.891 eV
Work function 7.611 eV

Elastic constant

Cij (N/m) xx yy xy
xx 240.824 27.526 0.000
yy 27.526 240.824 -0.000
xy 0.000 -0.000 106.649
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.007
7.549
7.549
9.309
9.309
20.057
35.391
35.864
35.864
38.403

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1961