F2Si2

MatHub2d-586-F2Si2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.69
Free energy (eV) -21.208
Free energy / atom (eV) -5.302

Lattice Parameters (basic)

a, b, c (Å): 3.944 3.944 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.960 3.960 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

F2Si2
Property Value
Band gap 0.69 eV
E-fermi -4.701 eV
Vacuum level 1.511 eV
VBM -4.994 eV
CBM -4.304 eV
Work function 6.212 eV
Direct gap Yes

Density of States (DOS)

F2Si2



Electronic band structure with SOC (PBE+SOC)

F2Si2
Property Value
Band gap 0.67 eV
E-fermi -4.736 eV
VBM -4.977 eV
CBM -4.305 eV
Free energy (eV) -21.208
Free energy / atom (eV) -5.302

Vacuum potential

F2Si2
Property Value
Band gap 0.69 eV
E-fermi -4.701 eV
Vacuum level 1.511 eV
VBM -4.994 eV
CBM -4.304 eV
Work function 6.212 eV

Elastic constant

Cij (N/m) xx yy xy
xx 52.979 12.025 -0.000
yy 12.025 52.979 -0.000
xy -0.000 -0.000 20.477
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.006
3.500
3.500
4.391
4.391
9.455
15.911
15.911
25.171
25.192

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1965