C2Hf3O2

MatHub2d-358-C2Hf3O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.43
Free energy (eV) -71.013
Free energy / atom (eV) -10.145

Lattice Parameters (basic)

a, b, c (Å): 3.271 3.271 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.260 3.260 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2Hf3O2
Property Value
Band gap 0.43 eV
E-fermi -2.167 eV
Vacuum level 3.292 eV
VBM -2.384 eV
CBM -1.950 eV
Work function 5.460 eV
Direct gap No

Density of States (DOS)

C2Hf3O2



Electronic band structure with SOC (PBE+SOC)

C2Hf3O2
Property Value
Band gap 0.43 eV
E-fermi -2.174 eV
VBM -2.383 eV
CBM -1.955 eV
Free energy (eV) -72.942
Free energy / atom (eV) -10.420

Vacuum potential

C2Hf3O2
Property Value
Band gap 0.43 eV
E-fermi -2.167 eV
Vacuum level 3.292 eV
VBM -2.384 eV
CBM -1.950 eV
Work function 5.460 eV

Elastic constant

Cij (N/m) xx yy xy
xx 394.963 108.723 0.000
yy 108.723 394.963 0.000
xy 0.000 0.000 143.120
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.003
1.676
1.676
3.257
3.257
3.621
6.078
8.011
8.011
10.679
10.679
14.962
14.962
15.102
15.303
15.307
15.307
19.356
21.774

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 403.56 403.70 7.60 5.65 -7.00 -12.68
electron 5.42 6.89 247.45 153.04

Other Properties

Property Value
from where c2db-1453