Br2Zn1

MatHub2d-207-Br2Zn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.82
Free energy (eV) -5.910
Free energy / atom (eV) -1.970

Lattice Parameters (basic)

a, b, c (Å): 3.691 3.691 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.654 3.654 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Zn1
Property Value
Band gap 2.82 eV
E-fermi -4.877 eV
Vacuum level 1.556 eV
VBM -5.169 eV
CBM -2.352 eV
Work function 6.433 eV
Direct gap Yes

Density of States (DOS)

Br2Zn1



Electronic band structure with SOC (PBE+SOC)

Br2Zn1
Property Value
Band gap 2.63 eV
E-fermi -4.770 eV
VBM -5.002 eV
CBM -2.375 eV
Free energy (eV) -5.913
Free energy / atom (eV) -1.971

Vacuum potential

Br2Zn1
Property Value
Band gap 2.82 eV
E-fermi -4.877 eV
Vacuum level 1.556 eV
VBM -5.169 eV
CBM -2.352 eV
Work function 6.433 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.505 18.135 0.000
yy 18.135 56.505 0.000
xy 0.000 0.000 19.185
Phonon mode at Γ point (THz)
-2.162
-2.162
-0.036
-0.036
-0.013
2.757
2.757
5.508
6.501

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1084