Br2Ga2O2

MatHub2d-1184-Br2Ga2O2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.86
Free energy (eV) -27.762
Free energy / atom (eV) -4.627

Lattice Parameters (basic)

a, b, c (Å): 3.410 3.843 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.381 3.702 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Ga2O2
Property Value
Band gap 2.86 eV
E-fermi -3.867 eV
Vacuum level 2.422 eV
VBM -4.135 eV
CBM -1.271 eV
Work function 6.289 eV
Direct gap No

Density of States (DOS)

Br2Ga2O2



Electronic band structure with SOC (PBE+SOC)

Br2Ga2O2
Property Value
Band gap 2.85 eV
E-fermi -3.873 eV
VBM -4.112 eV
CBM -1.262 eV
Free energy (eV) -27.826
Free energy / atom (eV) -4.638

Vacuum potential

Br2Ga2O2
Property Value
Band gap 2.86 eV
E-fermi -3.867 eV
Vacuum level 2.422 eV
VBM -4.135 eV
CBM -1.271 eV
Work function 6.289 eV

Elastic constant

Cij (N/m) xx yy xy
xx 135.164 54.313 0.000
yy 54.313 122.770 0.000
xy 0.000 0.000 53.766
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 129.80 108.43 -1.78 -5.61 -83.71 -45.49
electron -9.79 -6.70 289.98 405.95

Other Properties

Property Value
from where c2db-133