H2Si2

MatHub2d-660-H2Si2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.18
Free energy (eV) -17.490
Free energy / atom (eV) -4.372

Lattice Parameters (basic)

a, b, c (Å): 3.896 3.896 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.888 3.888 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Si2
Property Value
Band gap 2.18 eV
E-fermi -3.765 eV
Vacuum level 1.076 eV
VBM -4.026 eV
CBM -1.846 eV
Work function 4.841 eV
Direct gap No

Density of States (DOS)

H2Si2



Electronic band structure with SOC (PBE+SOC)

H2Si2
Property Value
Band gap 2.17 eV
E-fermi -3.799 eV
VBM -4.030 eV
CBM -1.859 eV
Free energy (eV) -17.490
Free energy / atom (eV) -4.373

Vacuum potential

H2Si2
Property Value
Band gap 2.18 eV
E-fermi -3.765 eV
Vacuum level 1.076 eV
VBM -4.026 eV
CBM -1.846 eV
Work function 4.841 eV

Elastic constant

Cij (N/m) xx yy xy
xx 57.341 13.792 -0.000
yy 13.792 57.341 -0.000
xy -0.000 -0.000 21.775
Phonon mode at Γ point (THz)
-0.005
-0.005
0.001
11.498
14.582
14.582
15.342
15.342
21.677
21.677
63.410
63.862

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6808