Br2Ge1

MatHub2d-149-Br2Ge1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.65
Free energy (eV) -9.209
Free energy / atom (eV) -3.070

Lattice Parameters (basic)

a, b, c (Å): 3.938 3.938 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.938 3.938 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ge1
Property Value
Band gap 2.65 eV
E-fermi -4.811 eV
Vacuum level 1.662 eV
VBM -5.063 eV
CBM -2.412 eV
Work function 6.473 eV
Direct gap No

Density of States (DOS)

Br2Ge1



Electronic band structure with SOC (PBE+SOC)

Br2Ge1
Property Value
Band gap 2.54 eV
E-fermi -4.696 eV
VBM -4.973 eV
CBM -2.428 eV
Free energy (eV) -9.275
Free energy / atom (eV) -3.092

Vacuum potential

Br2Ge1
Property Value
Band gap 2.65 eV
E-fermi -4.811 eV
Vacuum level 1.662 eV
VBM -5.063 eV
CBM -2.412 eV
Work function 6.473 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.766 19.490 -0.000
yy 19.490 19.766 -0.000
xy -0.000 -0.000 0.138
Phonon mode at Γ point (THz)
-0.026
-0.026
-0.015
1.850
1.850
2.130
2.130
4.300
6.453

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-978