Pt1Se2

MatHub2d-977-Pt1Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.25
Free energy (eV) -12.206
Free energy / atom (eV) -4.069

Lattice Parameters (basic)

a, b, c (Å): 3.754 3.754 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.718 3.718 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pt1Se2
Property Value
Band gap 1.25 eV
E-fermi -3.492 eV
Vacuum level 1.827 eV
VBM -3.766 eV
CBM -2.514 eV
Work function 5.319 eV
Direct gap No

Density of States (DOS)

Pt1Se2



Electronic band structure with SOC (PBE+SOC)

Pt1Se2
Property Value
Band gap 1.06 eV
E-fermi -3.278 eV
VBM -3.573 eV
CBM -2.508 eV
Free energy (eV) -12.597
Free energy / atom (eV) -4.199

Vacuum potential

Pt1Se2
Property Value
Band gap 1.25 eV
E-fermi -3.492 eV
Vacuum level 1.827 eV
VBM -3.766 eV
CBM -2.514 eV
Work function 5.319 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.905 20.569 -0.000
yy 20.569 72.905 -0.000
xy -0.000 -0.000 26.168
Phonon mode at Γ point (THz)
-0.002
0.001
0.001
5.196
5.196
6.007
6.609
6.609
6.763

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where shu-54