I2Sn1

MatHub2d-727-I2Sn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.05
Free energy (eV) -8.484
Free energy / atom (eV) -2.828

Lattice Parameters (basic)

a, b, c (Å): 4.576 4.576 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.542 4.542 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Sn1
Property Value
Band gap 2.05 eV
E-fermi -3.615 eV
Vacuum level 1.973 eV
VBM -3.898 eV
CBM -1.851 eV
Work function 5.587 eV
Direct gap No

Density of States (DOS)

I2Sn1



Electronic band structure with SOC (PBE+SOC)

I2Sn1
Property Value
Band gap 1.90 eV
E-fermi -3.517 eV
VBM -3.835 eV
CBM -1.935 eV
Free energy (eV) -8.797
Free energy / atom (eV) -2.932

Vacuum potential

I2Sn1
Property Value
Band gap 2.05 eV
E-fermi -3.615 eV
Vacuum level 1.973 eV
VBM -3.898 eV
CBM -1.851 eV
Work function 5.587 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.795 4.263 -0.000
yy 4.263 15.795 0.000
xy -0.000 0.000 5.766
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
1.855
1.855
2.172
2.172
2.584
4.267

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 16.68 16.49 -3.74 -2.34 -11.14 -28.32
electron -4.68 -4.57 78.45 81.40

Other Properties

Property Value
from where c2db-937