N2Si2

MatHub2d-854-N2Si2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.91
Free energy (eV) -30.244
Free energy / atom (eV) -7.561

Lattice Parameters (basic)

a, b, c (Å): 2.897 2.897 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.912 2.912 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

N2Si2
Property Value
Band gap 1.91 eV
E-fermi -3.075 eV
Vacuum level 2.656 eV
VBM -3.326 eV
CBM -1.418 eV
Work function 5.731 eV
Direct gap No

Density of States (DOS)

N2Si2



Electronic band structure with SOC (PBE+SOC)

N2Si2
Property Value
Band gap 1.91 eV
E-fermi -3.075 eV
VBM -3.338 eV
CBM -1.432 eV
Free energy (eV) -30.244
Free energy / atom (eV) -7.561

Vacuum potential

N2Si2
Property Value
Band gap 1.91 eV
E-fermi -3.075 eV
Vacuum level 2.656 eV
VBM -3.326 eV
CBM -1.418 eV
Work function 5.731 eV

Elastic constant

Cij (N/m) xx yy xy
xx 272.929 82.380 -0.000
yy 82.380 272.929 0.000
xy -0.000 0.000 95.274
Phonon mode at Γ point (THz)
-0.002
-0.002
0.000
5.131
5.131
8.980
19.563
20.961
23.385
23.385
23.523
23.523

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-83