In2Se2

MatHub2d-801-In2Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.35
Free energy (eV) -14.032
Free energy / atom (eV) -3.508

Lattice Parameters (basic)

a, b, c (Å): 4.108 4.108 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.082 4.082 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

In2Se2
Property Value
Band gap 1.35 eV
E-fermi -3.154 eV
Vacuum level 2.486 eV
VBM -3.391 eV
CBM -2.041 eV
Work function 5.639 eV
Direct gap No

Density of States (DOS)

In2Se2



Electronic band structure with SOC (PBE+SOC)

In2Se2
Property Value
Band gap 1.34 eV
E-fermi -3.091 eV
VBM -3.375 eV
CBM -2.039 eV
Free energy (eV) -14.144
Free energy / atom (eV) -3.536

Vacuum potential

In2Se2
Property Value
Band gap 1.35 eV
E-fermi -3.154 eV
Vacuum level 2.486 eV
VBM -3.391 eV
CBM -2.041 eV
Work function 5.639 eV

Elastic constant

Cij (N/m) xx yy xy
xx 48.419 14.191 0.000
yy 14.191 48.419 -0.000
xy 0.000 -0.000 17.114
Phonon mode at Γ point (THz)
-0.013
-0.013
-0.007
1.150
1.150
3.005
4.879
4.879
4.974
4.974
5.681
6.507

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 49.12 49.58 2.60 2.43 -17.50 -20.27
electron -5.92 -5.86 448.92 461.94

Other Properties

Property Value
from where sz.tsinghua-51