N2Si2

MatHub2d-855-N2Si2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.74
Free energy (eV) -30.296
Free energy / atom (eV) -7.574

Lattice Parameters (basic)

a, b, c (Å): 2.885 2.885 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.899 2.899 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

N2Si2
Property Value
Band gap 1.74 eV
E-fermi -3.215 eV
Vacuum level 2.713 eV
VBM -3.438 eV
CBM -1.696 eV
Work function 5.928 eV
Direct gap No

Density of States (DOS)

N2Si2



Electronic band structure with SOC (PBE+SOC)

N2Si2
Property Value
Band gap 1.74 eV
E-fermi -3.175 eV
VBM -3.450 eV
CBM -1.711 eV
Free energy (eV) -30.296
Free energy / atom (eV) -7.574

Vacuum potential

N2Si2
Property Value
Band gap 1.74 eV
E-fermi -3.215 eV
Vacuum level 2.713 eV
VBM -3.438 eV
CBM -1.696 eV
Work function 5.928 eV

Elastic constant

Cij (N/m) xx yy xy
xx 292.285 81.421 0.000
yy 81.421 292.285 -0.000
xy 0.000 -0.000 105.432
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
4.975
4.975
9.117
19.726
20.853
23.920
23.920
23.946
23.946

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 288.36 288.18 5.25 4.41 -57.45 -81.57
electron 5.49 -3.29 262.65 730.36

Other Properties

Property Value
from where sz.tsinghua-82