Br2O2Rh2

MatHub2d-1242-Br2O2Rh2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.80
Free energy (eV) -25.633
Free energy / atom (eV) -4.272

Lattice Parameters (basic)

a, b, c (Å): 3.391 4.046 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.347 4.046 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Rh2
Property Value
Band gap 0.80 eV
E-fermi -2.782 eV
Vacuum level 2.432 eV
VBM -3.195 eV
CBM -2.395 eV
Work function 5.214 eV
Direct gap No

Density of States (DOS)

Br2O2Rh2



Electronic band structure with SOC (PBE+SOC)

Br2O2Rh2
Property Value
Band gap 0.81 eV
E-fermi -2.901 eV
VBM -3.197 eV
CBM -2.385 eV
Free energy (eV) -26.032
Free energy / atom (eV) -4.339

Vacuum potential

Br2O2Rh2
Property Value
Band gap 0.80 eV
E-fermi -2.782 eV
Vacuum level 2.432 eV
VBM -3.195 eV
CBM -2.395 eV
Work function 5.214 eV

Elastic constant

Cij (N/m) xx yy xy
xx 75.831 11.010 0.000
yy 11.010 189.105 0.000
xy 0.000 0.000 19.639
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 93.25 207.75 1.47 -6.69 -45.38 -91.61
electron 1.39 -5.57 439.48 95.18

Other Properties

Property Value
from where c2db-314