P2Si2

MatHub2d-950-P2Si2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.51
Free energy (eV) -22.231
Free energy / atom (eV) -5.558

Lattice Parameters (basic)

a, b, c (Å): 3.425 3.425 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.529 3.529 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

P2Si2
Property Value
Band gap 1.51 eV
E-fermi -2.979 eV
Vacuum level 2.688 eV
VBM -3.241 eV
CBM -1.727 eV
Work function 5.666 eV
Direct gap No

Density of States (DOS)

P2Si2



Electronic band structure with SOC (PBE+SOC)

P2Si2
Property Value
Band gap 1.51 eV
E-fermi -2.966 eV
VBM -3.246 eV
CBM -1.733 eV
Free energy (eV) -22.232
Free energy / atom (eV) -5.558

Vacuum potential

P2Si2
Property Value
Band gap 1.51 eV
E-fermi -2.979 eV
Vacuum level 2.688 eV
VBM -3.241 eV
CBM -1.727 eV
Work function 5.666 eV

Elastic constant

Cij (N/m) xx yy xy
xx 131.390 23.902 0.000
yy 23.902 131.390 -0.000
xy 0.000 -0.000 53.744
Phonon mode at Γ point (THz)
-0.001
0.001
0.001
3.106
3.106
6.866
13.256
13.961
13.961
14.038
14.038
16.030

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 130.59 130.90 2.85 2.35 -75.15 -110.70
electron 0.52 -6.99 28910.18 158.41

Phonon dispersion

P2Si2

Other Properties

Property Value
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