Se2V2

MatHub2d-1068-Se2V2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.56
Free energy (eV) -20.327
Free energy / atom (eV) -5.082

Lattice Parameters (basic)

a, b, c (Å): 3.687 3.687 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.792 3.792 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Se2V2
Property Value
Band gap 0.56 eV
E-fermi -2.611 eV
Vacuum level 2.252 eV
VBM -2.923 eV
CBM -2.366 eV
Work function 4.863 eV
Direct gap No

Density of States (DOS)

Se2V2



Vacuum potential

Se2V2
Property Value
Band gap 0.56 eV
E-fermi -2.611 eV
Vacuum level 2.252 eV
VBM -2.923 eV
CBM -2.366 eV
Work function 4.863 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.463 15.516 0.000
yy 15.516 29.463 0.000
xy 0.000 0.000 6.974
Phonon mode at Γ point (THz)
-0.012
-0.004
-0.004
1.768
1.768
4.196
7.008
7.008
7.538
8.804
8.804
11.585

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 29.30 29.16 -4.89 -6.12 -4.68 -2.97
electron -3.14 -4.70 0.74 0.33

Other Properties

Property Value
from where c2db-1712