S2W1

MatHub2d-1035-S2W1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.76
Free energy (eV) -21.038
Free energy / atom (eV) -7.013

Lattice Parameters (basic)

a, b, c (Å): 3.186 3.186 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.191 3.191 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

S2W1
Property Value
Band gap 1.76 eV
E-fermi -3.164 eV
Vacuum level 2.273 eV
VBM -3.371 eV
CBM -1.614 eV
Work function 5.437 eV
Direct gap Yes

Density of States (DOS)

S2W1



Electronic band structure with SOC (PBE+SOC)

S2W1
Property Value
Band gap 1.44 eV
E-fermi -2.861 eV
VBM -3.135 eV
CBM -1.691 eV
Free energy (eV) -21.205
Free energy / atom (eV) -7.068

Vacuum potential

S2W1
Property Value
Band gap 1.76 eV
E-fermi -3.164 eV
Vacuum level 2.273 eV
VBM -3.371 eV
CBM -1.614 eV
Work function 5.437 eV

Elastic constant

Cij (N/m) xx yy xy
xx 143.928 31.024 0.000
yy 31.024 143.928 -0.000
xy 0.000 -0.000 56.452
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.001
8.577
8.577
10.292
10.292
12.191
12.698

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-662