Al2I2Se2

MatHub2d-1125-Al2I2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.51
Free energy (eV) -21.841
Free energy / atom (eV) -3.640

Lattice Parameters (basic)

a, b, c (Å): 3.793 5.213 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.790 5.212 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2I2Se2
Property Value
Band gap 1.51 eV
E-fermi -2.800 eV
Vacuum level 2.586 eV
VBM -3.051 eV
CBM -1.540 eV
Work function 5.386 eV
Direct gap Yes

Density of States (DOS)

Al2I2Se2



Electronic band structure with SOC (PBE+SOC)

Al2I2Se2
Property Value
Band gap 1.49 eV
E-fermi -2.802 eV
VBM -3.019 eV
CBM -1.528 eV
Free energy (eV) -22.143
Free energy / atom (eV) -3.691

Vacuum potential

Al2I2Se2
Property Value
Band gap 1.51 eV
E-fermi -2.800 eV
Vacuum level 2.586 eV
VBM -3.051 eV
CBM -1.540 eV
Work function 5.386 eV

Elastic constant

Cij (N/m) xx yy xy
xx 88.851 14.655 0.000
yy 14.655 49.610 0.000
xy 0.000 0.000 26.174
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-25