Br2Ge1

MatHub2d-148-Br2Ge1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.34
Free energy (eV) -9.541
Free energy / atom (eV) -3.180

Lattice Parameters (basic)

a, b, c (Å): 4.067 4.067 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.062 4.062 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Ge1
Property Value
Band gap 2.34 eV
E-fermi -4.803 eV
Vacuum level 1.529 eV
VBM -5.021 eV
CBM -2.684 eV
Work function 6.332 eV
Direct gap No

Density of States (DOS)

Br2Ge1



Electronic band structure with SOC (PBE+SOC)

Br2Ge1
Property Value
Band gap 2.31 eV
E-fermi -4.793 eV
VBM -5.003 eV
CBM -2.694 eV
Free energy (eV) -9.604
Free energy / atom (eV) -3.201

Vacuum potential

Br2Ge1
Property Value
Band gap 2.34 eV
E-fermi -4.803 eV
Vacuum level 1.529 eV
VBM -5.021 eV
CBM -2.684 eV
Work function 6.332 eV

Elastic constant

Cij (N/m) xx yy xy
xx 24.236 6.005 0.000
yy 6.005 24.236 -0.000
xy 0.000 -0.000 9.116
Phonon mode at Γ point (THz)
-0.031
-0.031
-0.017
1.422
1.422
2.934
2.934
3.703
6.017

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 24.24 23.72 -4.09 -2.55 -11.39 -28.66
electron -4.96 -4.95 143.82 141.67

Other Properties

Property Value
from where c2db-878