I2Se2V2

MatHub2d-1584-I2Se2V2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.52
Free energy (eV) -27.737
Free energy / atom (eV) -4.623

Lattice Parameters (basic)

a, b, c (Å): 3.850 5.011 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.937 5.139 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I2Se2V2
Property Value
Band gap 0.52 eV
E-fermi -2.964 eV
Vacuum level 2.519 eV
VBM -3.223 eV
CBM -2.701 eV
Work function 5.483 eV
Direct gap No

Density of States (DOS)

I2Se2V2



Electronic band structure with SOC (PBE+SOC)

I2Se2V2
Property Value
Band gap 0.37 eV
E-fermi -2.886 eV
VBM -3.076 eV
CBM -2.701 eV
Free energy (eV) -28.047
Free energy / atom (eV) -4.675

Vacuum potential

I2Se2V2
Property Value
Band gap 0.52 eV
E-fermi -2.964 eV
Vacuum level 2.519 eV
VBM -3.223 eV
CBM -2.701 eV
Work function 5.483 eV

Elastic constant

Cij (N/m) xx yy xy
xx 38.469 9.458 0.000
yy 9.458 67.398 0.000
xy 0.000 0.000 9.077
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-419