C12

MatHub2d-265-C12

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.47
Free energy (eV) -103.029
Free energy / atom (eV) -8.586

Lattice Parameters (basic)

a, b, c (Å): 6.877 6.877 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.889 6.889 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C12
Property Value
Band gap 0.47 eV
E-fermi -4.242 eV
Vacuum level 0.747 eV
VBM -4.477 eV
CBM -4.006 eV
Work function 4.989 eV
Direct gap Yes

Density of States (DOS)

C12



Electronic band structure with SOC (PBE+SOC)

C12
Property Value
Band gap 0.47 eV
E-fermi -4.231 eV
VBM -4.485 eV
CBM -4.014 eV
Free energy (eV) -103.029
Free energy / atom (eV) -8.586

Vacuum potential

C12
Property Value
Band gap 0.47 eV
E-fermi -4.242 eV
Vacuum level 0.747 eV
VBM -4.477 eV
CBM -4.006 eV
Work function 4.989 eV

Elastic constant

Cij (N/m) xx yy xy
xx 199.897 83.516 -0.000
yy 83.516 199.897 0.000
xy -0.000 0.000 58.190
Phonon mode at Γ point (THz)
-0.009
-0.009
-0.002
5.271
5.271
6.856
6.856
7.430
10.005
12.168
12.358
12.358
13.358
14.712
14.712
16.021
16.021
19.868
19.921
19.921
22.933
23.081
27.628
27.628
30.984
30.984
34.909
39.831
42.416
42.416
42.840
43.414
43.414
64.847
66.020
66.020

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 198.44 198.36 -4.87 -1.94 -1460.32 -9228.46
electron -1.44 -2.06 18681.09 9090.93

Phonon dispersion

C12

Other Properties

Property Value
from where sz.tsinghua-1