C2O2Ti3

MatHub2d-367-C2O2Ti3

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.22
Free energy (eV) -53.693
Free energy / atom (eV) -7.670

Lattice Parameters (basic)

a, b, c (Å): 3.038 3.038 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.085 3.085 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C2O2Ti3
Property Value
Band gap 0.22 eV
E-fermi -1.708 eV
Vacuum level 4.234 eV
VBM -1.820 eV
CBM -1.602 eV
Work function 5.942 eV
Direct gap No

Density of States (DOS)

C2O2Ti3



Electronic band structure with SOC (PBE+SOC)

C2O2Ti3
Property Value
Band gap 0.23 eV
E-fermi -1.715 eV
VBM -1.831 eV
CBM -1.605 eV
Free energy (eV) -53.708
Free energy / atom (eV) -7.673

Vacuum potential

C2O2Ti3
Property Value
Band gap 0.22 eV
E-fermi -1.708 eV
Vacuum level 4.234 eV
VBM -1.820 eV
CBM -1.602 eV
Work function 5.942 eV

Elastic constant

Cij (N/m) xx yy xy
xx 329.989 98.079 -0.000
yy 98.079 329.989 -0.000
xy -0.000 -0.000 115.955
Phonon mode at Γ point (THz)
-0.008
-0.004
-0.004
2.366
2.366
4.577
4.577
4.823
4.823
5.409
8.695
8.695
9.953
13.909
13.909
15.061
15.061
16.384
16.409
18.704
20.782

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 371.99 371.96 5.97 5.75 -263.12 -283.85
electron 4.05 5.60 825.13 431.91

Other Properties

Property Value
from where c2db-1433