Br2Pb1

MatHub2d-176-Br2Pb1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.21
Free energy (eV) -9.410
Free energy / atom (eV) -3.137

Lattice Parameters (basic)

a, b, c (Å): 4.308 4.308 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.308 4.308 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Pb1
Property Value
Band gap 3.21 eV
E-fermi -5.247 eV
Vacuum level 1.713 eV
VBM -5.495 eV
CBM -2.286 eV
Work function 6.961 eV
Direct gap No

Density of States (DOS)

Br2Pb1



Electronic band structure with SOC (PBE+SOC)

Br2Pb1
Property Value
Band gap 2.66 eV
E-fermi -5.154 eV
VBM -5.386 eV
CBM -2.724 eV
Free energy (eV) -9.830
Free energy / atom (eV) -3.277

Vacuum potential

Br2Pb1
Property Value
Band gap 3.21 eV
E-fermi -5.247 eV
Vacuum level 1.713 eV
VBM -5.495 eV
CBM -2.286 eV
Work function 6.961 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.194 12.034 -0.000
yy 12.034 17.194 -0.000
xy -0.000 -0.000 2.580
Phonon mode at Γ point (THz)
-0.014
-0.014
-0.006
1.850
1.850
2.195
2.195
3.869
4.363

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1036