Br2In2Se2

MatHub2d-1202-Br2In2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.24
Free energy (eV) -19.164
Free energy / atom (eV) -3.194

Lattice Parameters (basic)

a, b, c (Å): 3.918 5.697 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.905 5.684 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2In2Se2
Property Value
Band gap 1.24 eV
E-fermi -3.546 eV
Vacuum level 2.221 eV
VBM -3.860 eV
CBM -2.618 eV
Work function 5.767 eV
Direct gap Yes

Density of States (DOS)

Br2In2Se2



Electronic band structure with SOC (PBE+SOC)

Br2In2Se2
Property Value
Band gap 1.24 eV
E-fermi -3.580 eV
VBM -3.851 eV
CBM -2.609 eV
Free energy (eV) -19.331
Free energy / atom (eV) -3.222

Vacuum potential

Br2In2Se2
Property Value
Band gap 1.24 eV
E-fermi -3.546 eV
Vacuum level 2.221 eV
VBM -3.860 eV
CBM -2.618 eV
Work function 5.767 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.637 8.111 0.000
yy 8.111 43.232 0.000
xy 0.000 0.000 15.574
Phonon mode at Γ point (THz)
-0.022
-0.005
-0.004
1.206
1.225
1.304
1.442
1.574
1.950
2.358
2.811
4.304
4.567
4.594
4.644
5.536
5.819
6.210

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-175