Br2Pb1

MatHub2d-175-Br2Pb1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.75
Free energy (eV) -9.656
Free energy / atom (eV) -3.219

Lattice Parameters (basic)

a, b, c (Å): 4.487 4.487 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.487 4.487 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pb1
Property Value
Band gap 2.75 eV
E-fermi -5.208 eV
Vacuum level 1.550 eV
VBM -5.440 eV
CBM -2.694 eV
Work function 6.758 eV
Direct gap No

Density of States (DOS)

Br2Pb1



Electronic band structure with SOC (PBE+SOC)

Br2Pb1
Property Value
Band gap 2.33 eV
E-fermi -5.171 eV
VBM -5.422 eV
CBM -3.097 eV
Free energy (eV) -10.047
Free energy / atom (eV) -3.349

Vacuum potential

Br2Pb1
Property Value
Band gap 2.75 eV
E-fermi -5.208 eV
Vacuum level 1.550 eV
VBM -5.440 eV
CBM -2.694 eV
Work function 6.758 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.366 3.930 -0.000
yy 3.930 15.366 -0.000
xy -0.000 -0.000 5.718
Phonon mode at Γ point (THz)
-0.005
-0.005
-0.005
1.748
1.748
2.750
2.750
3.237
3.985

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-912