Br2O2Y2

MatHub2d-172-Br2O2Y2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic
Band gap (PBE) (eV) 4.04
Free energy (eV) -42.529
Free energy / atom (eV) -7.088

Lattice Parameters (basic)

a, b, c (Å): 3.833 3.833 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.684 3.684 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2O2Y2
Property Value
Band gap 4.04 eV
E-fermi -2.760 eV
Vacuum level 2.557 eV
VBM -3.043 eV
CBM 0.996 eV
Work function 5.317 eV
Direct gap Yes

Density of States (DOS)

Br2O2Y2



Electronic band structure with SOC (PBE+SOC)

Br2O2Y2
Property Value
Band gap 3.85 eV
E-fermi -2.583 eV
VBM -2.873 eV
CBM 0.978 eV
Free energy (eV) -42.676
Free energy / atom (eV) -7.113

Vacuum potential

Br2O2Y2
Property Value
Band gap 4.04 eV
E-fermi -2.760 eV
Vacuum level 2.557 eV
VBM -3.043 eV
CBM 0.996 eV
Work function 5.317 eV

Elastic constant

Cij (N/m) xx yy xy
xx 170.949 61.702 -0.000
yy 61.702 170.949 0.000
xy -0.000 0.000 54.623
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.004
0.155
0.155
0.388
3.312
3.312
3.314
3.314
6.042
6.068
11.247
11.247
11.250
11.250
11.857
12.158

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14443