Br2O2Sc2

MatHub2d-1244-Br2O2Sc2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.82
Free energy (eV) -40.063
Free energy / atom (eV) -6.677

Lattice Parameters (basic)

a, b, c (Å): 3.559 3.962 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.615 4.055 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Sc2
Property Value
Band gap 3.82 eV
E-fermi -4.641 eV
Vacuum level 2.274 eV
VBM -4.981 eV
CBM -1.166 eV
Work function 6.915 eV
Direct gap No

Density of States (DOS)

Br2O2Sc2



Electronic band structure with SOC (PBE+SOC)

Br2O2Sc2
Property Value
Band gap 3.80 eV
E-fermi -4.645 eV
VBM -4.967 eV
CBM -1.166 eV
Free energy (eV) -40.122
Free energy / atom (eV) -6.687

Vacuum potential

Br2O2Sc2
Property Value
Band gap 3.82 eV
E-fermi -4.641 eV
Vacuum level 2.274 eV
VBM -4.981 eV
CBM -1.166 eV
Work function 6.915 eV

Elastic constant

Cij (N/m) xx yy xy
xx 106.571 30.456 0.000
yy 30.456 90.510 0.000
xy 0.000 0.000 44.617
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 107.02 99.97 -1.89 -4.77 -45.45 -27.40
electron -7.34 -8.08 2.94 3.12

Other Properties

Property Value
from where JVASP-27759