Ge1Se1

MatHub2d-632-Ge1Se1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.28
Free energy (eV) -8.388
Free energy / atom (eV) -4.194

Lattice Parameters (basic)

a, b, c (Å): 3.666 3.666 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.665 3.665 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Ge1Se1
Property Value
Band gap 2.28 eV
E-fermi -4.326 eV
Vacuum level 1.375 eV
VBM -4.573 eV
CBM -2.289 eV
Work function 5.701 eV
Direct gap No

Density of States (DOS)

Ge1Se1



Electronic band structure with SOC (PBE+SOC)

Ge1Se1
Property Value
Band gap 2.20 eV
E-fermi -4.199 eV
VBM -4.488 eV
CBM -2.287 eV
Free energy (eV) -8.416
Free energy / atom (eV) -4.208

Vacuum potential

Ge1Se1
Property Value
Band gap 2.28 eV
E-fermi -4.326 eV
Vacuum level 1.375 eV
VBM -4.573 eV
CBM -2.289 eV
Work function 5.701 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.365 7.448 0.000
yy 7.448 34.365 -0.000
xy 0.000 -0.000 13.458
Phonon mode at Γ point (THz)
-0.025
-0.003
-0.003
5.442
5.442
8.132

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-692