C1H2Si1

MatHub2d-296-C1H2Si1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.71
Free energy (eV) -21.937
Free energy / atom (eV) -5.484

Lattice Parameters (basic)

a, b, c (Å): 3.129 3.129 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.122 3.122 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1H2Si1
Property Value
Band gap 3.71 eV
E-fermi -4.003 eV
Vacuum level 2.083 eV
VBM -4.287 eV
CBM -0.575 eV
Work function 6.086 eV
Direct gap Yes

Density of States (DOS)

C1H2Si1



Electronic band structure with SOC (PBE+SOC)

C1H2Si1
Property Value
Band gap 3.64 eV
E-fermi -3.861 eV
VBM -4.138 eV
CBM -0.496 eV
Free energy (eV) -21.937
Free energy / atom (eV) -5.484

Vacuum potential

C1H2Si1
Property Value
Band gap 3.71 eV
E-fermi -4.003 eV
Vacuum level 2.083 eV
VBM -4.287 eV
CBM -0.575 eV
Work function 6.086 eV

Elastic constant

Cij (N/m) xx yy xy
xx 125.009 24.847 0.000
yy 24.847 125.009 -0.000
xy 0.000 -0.000 50.081
Phonon mode at Γ point (THz)
-0.006
-0.006
-0.005
21.406
21.406
21.881
22.478
22.478
27.913
27.913
64.997
88.109

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1968