Pt1S2

MatHub2d-975-Pt1S2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.85
Free energy (eV) -13.370
Free energy / atom (eV) -4.457

Lattice Parameters (basic)

a, b, c (Å): 3.585 3.585 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.541 3.541 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Pt1S2
Property Value
Band gap 1.85 eV
E-fermi -4.161 eV
Vacuum level 1.976 eV
VBM -4.409 eV
CBM -2.560 eV
Work function 6.137 eV
Direct gap No

Density of States (DOS)

Pt1S2



Electronic band structure with SOC (PBE+SOC)

Pt1S2
Property Value
Band gap 1.84 eV
E-fermi -4.145 eV
VBM -4.361 eV
CBM -2.523 eV
Free energy (eV) -13.752
Free energy / atom (eV) -4.584

Vacuum potential

Pt1S2
Property Value
Band gap 1.85 eV
E-fermi -4.161 eV
Vacuum level 1.976 eV
VBM -4.409 eV
CBM -2.560 eV
Work function 6.137 eV

Elastic constant

Cij (N/m) xx yy xy
xx 89.190 25.394 0.000
yy 25.394 89.190 0.000
xy 0.000 0.000 31.898
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.000
8.784
8.784
9.473
9.473
9.631
9.911

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 86.01 86.51 2.14 0.61 -201.06 -2485.38
electron -2.74 -1.53 230.21 743.58

Phonon dispersion

Pt1S2

Other Properties

Property Value
from where shu-53