Br2In2S2

MatHub2d-1201-Br2In2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.96
Free energy (eV) -20.663
Free energy / atom (eV) -3.444

Lattice Parameters (basic)

a, b, c (Å): 3.833 5.363 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.822 5.344 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2In2S2
Property Value
Band gap 1.96 eV
E-fermi -3.924 eV
Vacuum level 2.367 eV
VBM -4.217 eV
CBM -2.255 eV
Work function 6.291 eV
Direct gap Yes

Density of States (DOS)

Br2In2S2



Electronic band structure with SOC (PBE+SOC)

Br2In2S2
Property Value
Band gap 1.96 eV
E-fermi -3.967 eV
VBM -4.195 eV
CBM -2.235 eV
Free energy (eV) -20.783
Free energy / atom (eV) -3.464

Vacuum potential

Br2In2S2
Property Value
Band gap 1.96 eV
E-fermi -3.924 eV
Vacuum level 2.367 eV
VBM -4.217 eV
CBM -2.255 eV
Work function 6.291 eV

Elastic constant

Cij (N/m) xx yy xy
xx 69.033 12.339 0.000
yy 12.339 46.899 0.000
xy 0.000 0.000 18.850
Phonon mode at Γ point (THz)
-0.023
-0.013
-0.004
1.356
1.404
1.656
1.953
2.132
2.649
2.778
4.961
5.487
5.657
5.856
6.579
7.493
8.322
9.438

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-174