Br2Ga2S2

MatHub2d-1185-Br2Ga2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.61
Free energy (eV) -21.408
Free energy / atom (eV) -3.568

Lattice Parameters (basic)

a, b, c (Å): 3.579 5.080 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.534 5.009 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ga2S2
Property Value
Band gap 1.61 eV
E-fermi -3.787 eV
Vacuum level 2.251 eV
VBM -4.052 eV
CBM -2.441 eV
Work function 6.038 eV
Direct gap No

Density of States (DOS)

Br2Ga2S2



Electronic band structure with SOC (PBE+SOC)

Br2Ga2S2
Property Value
Band gap 1.60 eV
E-fermi -3.797 eV
VBM -4.043 eV
CBM -2.448 eV
Free energy (eV) -21.477
Free energy / atom (eV) -3.579

Vacuum potential

Br2Ga2S2
Property Value
Band gap 1.61 eV
E-fermi -3.787 eV
Vacuum level 2.251 eV
VBM -4.052 eV
CBM -2.441 eV
Work function 6.038 eV

Elastic constant

Cij (N/m) xx yy xy
xx 101.366 14.493 0.000
yy 14.493 51.141 0.000
xy 0.000 0.000 27.616
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-134