S1Se1W1

MatHub2d-1015-S1Se1W1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.65
Free energy (eV) -19.993
Free energy / atom (eV) -6.664

Lattice Parameters (basic)

a, b, c (Å): 3.252 3.252 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.258 3.258 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S1Se1W1
Property Value
Band gap 1.65 eV
E-fermi -2.948 eV
Vacuum level 1.744 eV
VBM -3.170 eV
CBM -1.523 eV
Work function 4.692 eV
Direct gap Yes

Density of States (DOS)

S1Se1W1



Electronic band structure with SOC (PBE+SOC)

S1Se1W1
Property Value
Band gap 1.31 eV
E-fermi -2.647 eV
VBM -2.871 eV
CBM -1.557 eV
Free energy (eV) -20.186
Free energy / atom (eV) -6.729

Vacuum potential

S1Se1W1
Property Value
Band gap 1.65 eV
E-fermi -2.948 eV
Vacuum level 1.744 eV
VBM -3.170 eV
CBM -1.523 eV
Work function 4.692 eV

Elastic constant

Cij (N/m) xx yy xy
xx 130.670 26.320 0.000
yy 26.320 130.670 0.000
xy 0.000 0.000 52.175
Phonon mode at Γ point (THz)
-0.001
-0.000
-0.000
5.858
5.858
8.155
9.544
9.544
12.151

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 120.20 120.44 -3.63 -3.64 -150.55 -149.46
electron -10.11 -10.13 8.80 8.79

Other Properties

Property Value
from where c2db-1463