Al2Br2Se2

MatHub2d-1115-Al2Br2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.49
Free energy (eV) -23.339
Free energy / atom (eV) -3.890

Lattice Parameters (basic)

a, b, c (Å): 3.615 5.235 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.612 5.233 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Al2Br2Se2
Property Value
Band gap 1.49 eV
E-fermi -2.940 eV
Vacuum level 2.166 eV
VBM -3.191 eV
CBM -1.698 eV
Work function 5.106 eV
Direct gap No

Density of States (DOS)

Al2Br2Se2



Electronic band structure with SOC (PBE+SOC)

Al2Br2Se2
Property Value
Band gap 1.52 eV
E-fermi -2.912 eV
VBM -3.194 eV
CBM -1.673 eV
Free energy (eV) -23.428
Free energy / atom (eV) -3.905

Vacuum potential

Al2Br2Se2
Property Value
Band gap 1.49 eV
E-fermi -2.940 eV
Vacuum level 2.166 eV
VBM -3.191 eV
CBM -1.698 eV
Work function 5.106 eV

Elastic constant

Cij (N/m) xx yy xy
xx 92.860 12.674 0.000
yy 12.674 55.685 0.000
xy 0.000 0.000 27.257
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-17