C6N8

MatHub2d-381-C6N8

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.20
Free energy (eV) -117.786
Free energy / atom (eV) -8.413

Lattice Parameters (basic)

a, b, c (Å): 7.133 7.133 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.134 7.134 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C6N8
Property Value
Band gap 1.20 eV
E-fermi -3.858 eV
Vacuum level 0.738 eV
VBM -4.106 eV
CBM -2.911 eV
Work function 4.596 eV
Direct gap No

Density of States (DOS)

C6N8



Electronic band structure with SOC (PBE+SOC)

C6N8
Property Value
Band gap 1.20 eV
E-fermi -3.804 eV
VBM -4.103 eV
CBM -2.905 eV
Free energy (eV) -117.785
Free energy / atom (eV) -8.413

Vacuum potential

C6N8
Property Value
Band gap 1.20 eV
E-fermi -3.858 eV
Vacuum level 0.738 eV
VBM -4.106 eV
CBM -2.911 eV
Work function 4.596 eV

Elastic constant

Cij (N/m) xx yy xy
xx 187.195 44.405 0.000
yy 44.405 187.195 -0.000
xy 0.000 -0.000 71.395
Phonon mode at Γ point (THz)
-4.794
-4.794
-3.582
-0.009
-0.009
-0.008
4.751
6.562
6.562
6.909
10.067
15.818
15.818
17.729
17.729
17.988
20.644
20.644
22.108
22.108
22.266
23.801
24.567
26.941
26.941
28.988
28.988
29.344
31.066
31.066
35.194
35.194
35.615
36.471
37.712
37.712
41.424
45.139
45.139
46.101
47.411
47.411

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 185.06 184.58 -8.18 -8.32 -15.27 -14.71
electron -3.98 -4.01 163.79 161.56

Other Properties

Property Value
from where sz.tsinghua-5