P2Si2

MatHub2d-949-P2Si2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -22.215
Free energy / atom (eV) -5.554

Lattice Parameters (basic)

a, b, c (Å): 3.543 3.543 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.543 3.543 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

P2Si2
Property Value
Band gap 1.76 eV
E-fermi -2.989 eV
Vacuum level 2.659 eV
VBM -3.201 eV
CBM -1.444 eV
Work function 5.649 eV
Direct gap No

Density of States (DOS)

P2Si2



Electronic band structure with SOC (PBE+SOC)

P2Si2
Property Value
Band gap 1.76 eV
E-fermi -2.979 eV
VBM -3.204 eV
CBM -1.447 eV
Free energy (eV) -22.216
Free energy / atom (eV) -5.554

Vacuum potential

P2Si2
Property Value
Band gap 1.76 eV
E-fermi -2.989 eV
Vacuum level 2.659 eV
VBM -3.201 eV
CBM -1.444 eV
Work function 5.649 eV

Elastic constant

Cij (N/m) xx yy xy
xx 126.377 23.054 -0.000
yy 23.054 126.377 0.000
xy -0.000 0.000 51.661
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
3.241
3.241
6.710
13.125
13.934
13.934
13.956
13.956
16.330

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-85