Br2Zn1

MatHub2d-206-Br2Zn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 3.77
Free energy (eV) -6.462
Free energy / atom (eV) -2.154

Lattice Parameters (basic)

a, b, c (Å): 3.798 3.798 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.742 3.742 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Zn1
Property Value
Band gap 3.77 eV
E-fermi -5.335 eV
Vacuum level 1.412 eV
VBM -5.618 eV
CBM -1.853 eV
Work function 6.747 eV
Direct gap No

Density of States (DOS)

Br2Zn1



Electronic band structure with SOC (PBE+SOC)

Br2Zn1
Property Value
Band gap 3.70 eV
E-fermi -5.318 eV
VBM -5.539 eV
CBM -1.841 eV
Free energy (eV) -6.521
Free energy / atom (eV) -2.174

Vacuum potential

Br2Zn1
Property Value
Band gap 3.77 eV
E-fermi -5.335 eV
Vacuum level 1.412 eV
VBM -5.618 eV
CBM -1.853 eV
Work function 6.747 eV

Elastic constant

Cij (N/m) xx yy xy
xx 40.373 15.341 0.000
yy 15.341 40.373 0.000
xy 0.000 0.000 12.516
Phonon mode at Γ point (THz)
-0.005
-0.003
-0.003
2.255
2.255
3.413
3.413
4.710
6.507

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-959