In2Se2

MatHub2d-802-In2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.43
Free energy (eV) -14.045
Free energy / atom (eV) -3.511

Lattice Parameters (basic)

a, b, c (Å): 4.101 4.101 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.072 4.072 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2Se2
Property Value
Band gap 1.43 eV
E-fermi -3.140 eV
Vacuum level 2.502 eV
VBM -3.404 eV
CBM -1.972 eV
Work function 5.643 eV
Direct gap No

Density of States (DOS)

In2Se2



Electronic band structure with SOC (PBE+SOC)

In2Se2
Property Value
Band gap 1.41 eV
E-fermi -3.082 eV
VBM -3.379 eV
CBM -1.969 eV
Free energy (eV) -14.157
Free energy / atom (eV) -3.539

Vacuum potential

In2Se2
Property Value
Band gap 1.43 eV
E-fermi -3.140 eV
Vacuum level 2.502 eV
VBM -3.404 eV
CBM -1.972 eV
Work function 5.643 eV

Elastic constant

Cij (N/m) xx yy xy
xx 50.247 13.855 -0.000
yy 13.855 50.247 -0.000
xy -0.000 -0.000 18.196
Phonon mode at Γ point (THz)
-0.011
-0.011
-0.006
1.134
1.134
3.014
4.901
4.901
5.016
5.016
5.716
6.510

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 49.40 46.28 2.55 1.97 -19.24 -30.41
electron -5.95 -6.32 350.72 291.03

Other Properties

Property Value
from where sz.tsinghua-50