Se2Zn2

MatHub2d-1899-Se2Zn2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.54
Free energy (eV) -10.487
Free energy / atom (eV) -2.622

Lattice Parameters (basic)

a, b, c (Å): 4.126 4.126 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.052 4.052 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se2Zn2
Property Value
Band gap 2.54 eV
E-fermi -4.537 eV
Vacuum level 1.290 eV
VBM -4.849 eV
CBM -2.307 eV
Work function 5.827 eV
Direct gap Yes

Density of States (DOS)

Se2Zn2



Electronic band structure with SOC (PBE+SOC)

Se2Zn2
Property Value
Band gap 2.41 eV
E-fermi -4.452 eV
VBM -4.727 eV
CBM -2.318 eV
Free energy (eV) -10.533
Free energy / atom (eV) -2.633

Vacuum potential

Se2Zn2
Property Value
Band gap 2.54 eV
E-fermi -4.537 eV
Vacuum level 1.290 eV
VBM -4.849 eV
CBM -2.307 eV
Work function 5.827 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.829 3.689 0.000
yy 3.689 41.829 0.000
xy 0.000 0.000 8.048
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.009
2.393
2.393
3.979
4.790
4.790
5.590
6.145
6.145
7.834

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-77