Au2Se2

MatHub2d-1146-Au2Se2

Basic properties

Property Value
Space group (10, 'P2/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.24
Free energy (eV) -9.933
Free energy / atom (eV) -2.483

Lattice Parameters (basic)

a, b, c (Å): 6.070 3.688 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.292 3.715 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Au2Se2
Property Value
Band gap 1.24 eV
E-fermi -4.383 eV
Vacuum level 1.236 eV
VBM -4.627 eV
CBM -3.387 eV
Work function 5.619 eV
Direct gap No

Density of States (DOS)

Au2Se2



Electronic band structure with SOC (PBE+SOC)

Au2Se2
Property Value
Band gap 1.06 eV
E-fermi -4.218 eV
VBM -4.438 eV
CBM -3.381 eV
Free energy (eV) -10.484
Free energy / atom (eV) -2.621

Vacuum potential

Au2Se2
Property Value
Band gap 1.24 eV
E-fermi -4.383 eV
Vacuum level 1.236 eV
VBM -4.627 eV
CBM -3.387 eV
Work function 5.619 eV

Elastic constant

Cij (N/m) xx yy xy
xx 8.413 2.748 -0.000
yy 2.748 34.840 0.000
xy -0.000 0.000 3.495
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
1.657
2.078
3.025
4.955
5.301
5.830
6.683
6.690
6.808

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 8.84 32.55 -0.51 4.93 -194.34 -4.44
electron -0.73 -0.82 60.57 3667.29

Phonon dispersion

Au2Se2

Other Properties

Property Value
from where JVASP-13596